Publications from the Peterson Group

1983-90 1991-93 1994-96 1997-98 1999-00 2001
2002 2003 2004 2005 2006 2007
2008

(this page was last updated on 6/23/08 )

1983

R. Kannagi, D. Roelcke, K.A. Peterson, Y. Okada, S.B. Levery, S. Hakomori, Characterization of an epitope (determinant) structure in a developmentally regulated glycolipid antigen defined by a cold agglutinin F1, recognition of a-sialosyl and a-L-fucosyl groups in a branched structure, Carbohydr. Res. 120, 143 (1983).

1987

K.A. Peterson and R.C. Woods, An ab initio investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN-, and NO+ , J. Chem. Phys. 87, 4409 (1987).

1988

K.A. Peterson and R.C. Woods, An investigation of the HBCl+ - BClH+ system by Møller Plesset perturbation theory, J. Chem Phys. 88, 1074 (1988).

K.A. Peterson and R.C. Woods, Predictions of the rotational and vibrational spectra of SiF+, PO+, and NS+ by Møller Plesset perturbation theory, J. Chem. Phys. 89, 4929 (1988).

R.H. Petrmichl, K.A. Peterson, and R.C. Woods, The microwave spectrum of SiF+ , J. Chem. Phys. 89, 5454 (1988).

1989

K.A. Peterson and R.C. Woods, Ground state spectroscopic and thermodynamic properties of AlO-, SiN-, CP-, BS-, and BO- , J. Chem. Phys. 90, 7239 (1989).

1990

K.A. Peterson and R.C. Woods, Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics, J. Chem. Phys. 92, 6061 (1990).

K.A. Peterson and R.C. Woods, An ab initio investigation of the spectroscopic properties of ClF, ArF+, SF-, and ClO- , J. Chem. Phys. 92, 7412 (1990).

K.A. Peterson and R.C. Woods, An ab initio study of the 24-electron radicals PF, SO, NCl, SF+, ClO+, SiF-, PO-, NS-, and CCl- in their X3Σ- electronic states, J. Chem. Phys. 93, 1876 (1990).

K.A. Peterson, R.C. Woods, P. Rosmus, and H.-J. Werner, Spectroscopic properties of the X1Σ+ and a3Π electronic states of CF+, SiF+, and CCl+ by multireference configuration interaction, J. Chem. Phys. 93, 1889 (1990).

K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, Configuration interaction spectroscopic properties of X2Σ+ HCN+ and X2Π HNC+ , J. Chem. Phys. 93, 4946 (1990).

K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, The potential energy and dipole moment surfaces of NF2 and O3- by complete active space self-consistent field, J. Chem. Phys. 93, 5020 (1990).

K.A. Peterson and R.C. Woods, Theoretical dipole moment functions involving the a3Π and a3Σ+ electronic states of CO , J. Chem. Phys. 93, 5029 (1990).

1991

K.A. Peterson, R.C. Mayrhofer, E.L. Sibert III, and R.C. Woods, Complete active space self-consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF2, NO2-, and NF2+ , J. Chem. Phys. 94, 414 (1991).

K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, Spectroscopic properties of OCS and OCCl+ by Møller Plesset Perturbation theory and configuration interaction, J. Chem. Phys. 94, 431 (1991).

R.H. Petrmichl, K.A. Peterson, and R.C. Woods, The microwave spectrum of PO+: comparison to SiF+ , J. Chem. Phys. 94, 3504 (1991).

K.A. Peterson, R.H. Petrmichl, R. McClain, and R.C. Woods, Submillimeter wave spectroscopy of XeH+ and XeD+ , J. Chem. Phys. 95, 2352 (1991).

K.A. Peterson and R.C. Woods, Spectroscopic constants and dipole moment functions of the 22-electron dications SiNe++, PF++, SO++, NCl++, and CAr++ , J. Chem. Phys. 95, 3528 (1991).

1992

C. Hampel, K.A. Peterson, and H.-J. Werner, A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Lett. 190, 1 (1992).

K.A. Peterson and H.-J. Werner, Multireference configuration interaction calculations of the low-lying electronic states of ClO2, J. Chem. Phys. 96, 8948 (1992).

1993

K.A. Peterson and H.-J. Werner, A multireference CI study of the low-lying electronic states of ClO2+ and the ground X1A1 state of ClO2- , J. Chem. Phys. 99, 302 (1993).

K.A. Peterson, R.A. Kendall, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides, J. Chem. Phys., 99, 1930 (1993).

K.A. Peterson, R.A. Kendall, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics, J. Chem. Phys. 99, 9790 (1993).

1994

D. Feller, E.D. Glendening, R.A. Kendall, and K.A. Peterson, An extended basis set ab initio study of Li+(H2O)n, n=1-6, J. Chem. Phys., 100, 4981 (1994).

K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H + H2 → H2 + H reaction, J. Chem. Phys. 100, 7410 (1994).

1995

K.A. Peterson, Accurate multireference configuration interaction calculations on the lowest 1Σ+and 3Π electronic states of C2, CN+, BN, and BO+, J. Chem. Phys. 102, 262 (1995).

K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. VII. The structure and binding energy of the HF dimer, J. Chem. Phys. 102, 2032 (1995).

K.A. Peterson and T.H. Dunning, Jr., Intrinsic errors in several ab initio methods: The dissociation energy of N2, J. Phys. Chem. 99, 3898 (1995).

E.D. Glendening, D. Feller, K.A. Peterson, E.A. McCullough, Jr., and R.J. Miller, The dipole moment and magnetic hyperfine properties of the excited A2Σ+ (3sσ) Rydberg state of nitric oxide, J. Chem. Phys. 103, 3517 (1995).

Y. Pak, R.C. Woods, and K.A. Peterson, A coupled cluster study of the structure, spectroscopic properties, and isomerization path for NCS- and CNS-, J. Chem. Phys. 103, 9304 (1995).

T.-M. Chang, K.A. Peterson, and L.X. Dang, Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride, J. Chem. Phys. 103, 7502 (1995).

1996

D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Ab initio investigation of the N2-HF complex: Accurate structure and energetics, J. Chem. Phys., 104, 5883 (1996).

Y. Pak, R.C. Woods, and K.A. Peterson, A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide (NNS), J. Chem. Phys., 104, 7073 (1996).

M.I. McCarthy, K.A. Peterson, and W.P. Hess, Electronic structure of sodium nitrate: Investigations of laser desorption mechanisms, J. Phys. Chem., 100, 6708 (1996).

K.A. Peterson and H.-J. Werner, The photodissociation of ClO2: Potential energy surfaces of OClO → Cl + O2, J. Chem. Phys. 105, 9823 (1996).

1997

K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C2Hn (n=1-4) series, J. Chem. Phys. 106, 4119 (1997).

Y. Pak, R.C. Woods, and K.A. Peterson, Coupled cluster spectroscopic properties and isomerization pathway for the cyanate/fulminate isomer pair, NCO-/CNO- , J. Chem. Phys. 106, 5123 (1997).

T.-M. Chang, L.X. Dang, and K.A. Peterson, Computer simulation of chloroform with a polarizable potential model, J. Phys. Chem. B 101, 3413 (1997).

Y. Pak, R.C. Woods, and K.A. Peterson, Coupled cluster prediction of vibrational band intensities for SiF2 and PF2+, J. Chem. Phys 106, 8283 (1997).

K.A. Peterson, Accurate ab initio near-equilibrium potential energy and dipole moment functions of HOCl and HOBr, Spectrochim. Acta A 53, 1051 (1997). (special issue)

K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. XI. Energetics of the elementary reactions F+H2, O+H2, and H'+HCl, J. Phys. Chem.A, 101, 6280 (1997).

D. Feller and K.A. Peterson, Hydrogen fluoride: A critical comparison of theoretical and experimental results, J. Mol. Struct. (Theochem) 400, 69 (1997). (special issue)

K.A. Peterson and T.H. Dunning, Jr., The CO molecule: The role of basis set and correlation treatment in the accurate calculation of molecular spectroscopic properties, J. Mol. Struct. (Theochem) 400, 93 (1997). (special issue)

K.A. Peterson, A.K. Wilson, D.E. Woon, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. XII. Core correlation effects on the homonuclear diatomic molecules B2 - F2, Theor. Chem. Acc. 97, 251 (1997). (special issue)

D.A. Dixon, D. Feller, and K.A. Peterson, Accurate calculations of the electron affinity and ionization potential of the methyl radical, J. Phys. Chem. A 101, 9405 (1997).

S.S. Kumaran, M.-C.Su, K.P. Lim, J.V. Michael, S.J. Klippenstein, J.DiFelice, P.S. Mudipalli, J.H. Kiefer, D.A. Dixon, and K.A. Peterson, Experiments and theory on the thermal decomposition of CHCl3 and the reactions of CCl2, J. Phys. Chem. A 101, 8653 (1997).

1998

D. Feller and K.A. Peterson, An examination of intrinsic errors in electronic structure methods using the EMSL computational results database and the G2 set, J. Chem. Phys. 108, 154 (1998).

J. Koput and K.A. Peterson, The ab initio potential energy surface and spectroscopic constants of HOCl, Chem. Phys. Lett. 283, 139 (1998).

T.H. Dunning, Jr. and K.A. Peterson, Use of Møller-Plesset perturbation theory in molecular calculations. Spectroscopic constants of first row diatomic molecules, J. Chem. Phys. 108, 4761 (1998).

K.A. Peterson, S.S. Xantheas, D.A. Dixon, T.H. Dunning, Jr., Predicting the proton affinities of H2O and NH3, J. Phys. Chem. A 102, 2449 (1998).

T.H. Dunning, Jr., K.A. Peterson, and D.E. Woon, Correlation consistent basis sets for molecular calculations, in Encyclopedia of Computational Chemistry, edited by P.v.R. Schleyer (Wiley & Sons, 1998).

T.H. Dunning, K.A. Peterson, and T. van Mourik, Computational modeling of hydrogen-bonded molecules. Considerations for electronic structure calculations, in Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, ed. by S.S. Xantheas (Kluver, 1998).

T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., The effect of BSSE on the convergence of properties calculated with the correlation consistent basis sets, Adv. Quantum Chem 31, 105 (1998).

D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar-H2 and Ar-HCl, J. Chem. Phys. 109, 2233 (1998).

S. Skokov, K.A. Peterson, and J.M. Bowman, An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment, J. Chem. Phys. 109, 2662 (1998).

D. Feller, D.A. Dixon, and K.A. Peterson, The heats of formation of simple boron compounds, J. Phys. Chem. A 102, 7053 (1998).

K.A. Peterson, Accurate ab initio near-equilibrium potential energy and dipole moment functions for the X2B1 and first excited 2A2 electronic states of OClO and OBrO, J. Chem. Phys. 109, 8864 (1998).

A. Nicklass and K.A. Peterson, Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials, Theor. Chem. Acc. 100, 103 (1998) (W. Meyer special issue).

S. Skokov, J. Qi, J.M. Bowman, C.-Y. Yang, S.K. Gray, K.A. Peterson, and V.A. Mandelshtam, Accurate variational calculations and analysis of the HOCl vibrational energy spectrum, J. Chem. Phys. 109, 10273 (1998).

1999

A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton, J. Chem. Phys. 110, 7667 (1999). (pdf)

A.P. Esposito, T. Stedl, H. Jonsson, P.J. Reid, and K.A. Peterson, An absorption and resonance Raman study of the 2B1(X)-2A2(A) transition of chlorine dioxide in the gas phase, J. Phys. Chem. A 103, 1748 (1999). (pdf)

D. Feller and K.A. Peterson, A re-examination of atomization energies for the Gaussian-2 set of molecules, J. Chem. Phys. 110, 8384 (1999). (pdf)

S.L. Mielke, B.C. Garrett, K.A. Peterson, The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data, J. Chem. Phys. 111, 3806 (1999). (pdf)

D.M. Friedrich, Z. Wang, A.G. Joly, K.A. Peterson, and P.R. Callis, The ground state proton-transfer tautomer of the salicylate anion, J. Phys. Chem. A 103, 9644 (1999). (pdf)

K.A. Peterson, S. Skokov, and J.M. Bowman, A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface, J. Chem. Phys. 111, 7446 (1999). (pdf)

S. Skokov, K. A. Peterson, and J. M. Bowman, Perturbative inversion of the HOCl potential energy surface via singular value decomposition, Chem. Phys. Lett. 312, 494 (1999). (pdf)

2000

T. van Mourik, T.H. Dunning, Jr., and K.A. Peterson, Ab initio characterization of the HCOx (x=-1,0,+1) species: Structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity, J. Phys. Chem. A 104, 2287 (2000). (Goddard special issue) (pdf)

D.A. Dixon, D. Feller, K.A. Peterson, and J.L. Gole, The molecular structure and ionization potential of Si2: The role of the excited states in the photoionization of Si2, J. Phys. Chem. A. 104, 2326 (2000). (Goddard special issue) (pdf)

A. Nicklass, K.A. Peterson, A. Berning, H.-J. Werner, and P.J. Knowles, Convergence of Breit-Pauli spin-orbit operator matrix elements with basis set size and configuration interaction space. The halogens F, Cl, and Br, J. Chem. Phys. 112, 5624 (2000). (pdf)

K.A. Peterson and J.S. Francisco, "Low-lying excited states of HOOOCl and HOOOBr", J. Chem. Phys. 112, 8483 (2000). (pdf)

D. Xie, H. Guo, and K.A. Peterson, "Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone", J. Chem. Phys. 112, 8378 (2000). (pdf)

D.A. Dixon, K.A. Peterson, and J.S. Francisco, "The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO", J. Phys. Chem. A 104, 6227 (2000). (pdf)

K.A. Peterson, "An accurate global ab initio potential energy surface for the X1A’ electronic state of HOBr", J. Chem. Phys. 113, 4598 (2000). (pdf)

M.Bittererova, J.M. Bowman, and K.A. Peterson, “Quantum scattering calculations of the O(1D)+HCl reaction using a new ab initio potential and extensions of J-shifting”, J. Chem. Phys. 113, 6186 (2000). (pdf)

T.H. Dunning, Jr. and K.A. Peterson, “Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules”, J. Chem. Phys. 113, 7799 (2000). (pdf)

Y. Li, J.S. Francisco, and K.A. Peterson, “A complete active space self-consistent field multireference configuration interaction study on the low-lying excited states of BrO”, J. Chem. Phys. 113, 8556 (2000). (pdf)

2001

B. Ruscic, D. Feller, D.A. Dixon, K.A. Peterson, L.B. Harding, R.L. Asher, and A.F. Wagner, “Is there evidence for a lower enthalpy of formation of hydroxyl radical and a lower gas-phase bond dissociation energy of water?”, J. Phys. Chem. A 105, 1 (2001). (pdf)

T.H. Dunning, Jr., K.A. Peterson, A.K. Wilson, “Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited”, J. Chem. Phys. 114, 9244 (2001). (pdf)

D.A. Dixon, D. Feller, and K.A. Peterson, Heats of formation and ionization energies of NHx, x=0–3”, J. Chem. Phys. 115, 2576 (2001). (pdf)

K.A. Peterson, B.A. Flowers, and J.S. Francisco, “Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x = 0, +1, –1)”, J. Chem. Phys. 115, 7513 (2001). (pdf)

J. Weiss, J. Hauschildt, R. Schinke, O. Haan, S. Skokov, J.M. Bowman, V.A. Mandelshtam, and K.A. Peterson, “The unimolecular dissociation of the OH stretching states of HOCl: Comparison with experimental data”, J. Chem. Phys. 115, 8880 (2001). (pdf)

D.A. Dixon and K.A. Peterson, “Heats of formation of CCl and CCl2 from ab initio quantum chemistry”, J. Chem. Phys. 115, 6327 (2001). (pdf)

D. Xie, H. Guo, and K.A. Peterson, “Ab initio characterization of low-lying triplet state potential energy surfaces and vibrational frequencies in the Wulf band of ozone”, J. Chem. Phys. 115, 10404 (2001). (pdf)

2002

S.L. Mielke, B.C. Garrett, K.A. Peterson, “A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H + H2 reaction ranging in quality from double-zeta to the complete basis set limit”, J. Chem. Phys. 116, 4142 (2002). (pdf)

B. Ruscic, A.F. Wagner, L.B. Harding, R.L. Asher, D. Feller, D.A. Dixon, K.A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, and W. Chen, “On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl”, J. Phys. Chem. A 106, 2727 (2002). (pdf)

K.A. Peterson and M. Gutowski, “Electron binding energies of dipole-bound anions at the coupled cluster level with single, double, and triple excitations: HCN– and HNC– “, J. Chem. Phys. 116, 3297 (2002). (pdf)

J.M. Bowman, S. Skokov, S. Zou, and K.A. Peterson in Low-Lying Potential Energy Surfaces, Ch. 17, “The challenge of high-resolution dynamics: Rotationally mediated unimolecular dissociation of HOCl”, ed. by M.R. Hoffmann and K.G. Dyall (ACS, 2002).

D.A. Dixon, W.B. deJong, K.A. Peterson, and J.S. Francisco, “Heats of formation of CBr, CHBr, and CBr2 from ab initio quantum chemistry”, J. Phys. Chem. A 106, 4725 (2002). (pdf)

J. Koput and K.A. Peterson, “The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li2O”, J. Chem. Phys. 116, 9255 (2002). (pdf)

J. Koput, S. Carter, K.A. Peterson, and G. Theodorakopoulos, “The ab initio potential energy surface and vibration-rotation energy levels of X2Σ+ MgOH”, J. Chem. Phys.117, 1529 (2002). (pdf)

K.A. Peterson and J.S. Francisco, “Should bromoform absorb at wavelengths longer than 300 nm?”, J. Chem. Phys. 117, 6103 (2002). (pdf)

S.J. Paukstis, J.L. Gole, D.A. Dixon, and K.A. Peterson, “The ionization potential of Si2N and Si2O”, J. Phys. Chem. A 106, 8435 (2002). (pdf)

J. Koput and K.A. Peterson, “The ab initio potential energy surface and vibrational-rotational energy levels of X2Σ+ CaOH”, J. Phys. Chem. A 106, 9595 (2002). (pdf)

L. Sari, K.A. Peterson, Y. Yamaguchi, and H.F. Schaefer III, “An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core-valence correlation”, J. Chem. Phys.117, 10008 (2002). (pdf)

K.A. Peterson and T.H. Dunning, Jr., “Accurate correlation consistent basis sets for molecular core-valence correlation effects. The second row atoms Al – Ar, and the first row atoms B – Ne revisited”, J. Chem. Phys. 117, 10548 (2002). (pdf)

2003

D. Feller, K.A. Peterson, W.A. deJong, and D.A. Dixon, "Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds", J. Chem. Phys. 118, 3510 (2003). (pdf)

D. Figgen, W. Müller, M. Schweizer, H. Stoll, and K.A. Peterson, ‘Comment on ”Atomization energies and enthalpies of formation of the SnBin (n = 1 – 3) gaseous molecules by Knudsen cell mass spectrometry” [J. Chem. Phys. 116, 6957 (2002)]’, J. Chem. Phys. 118, 4766 (2003). (pdf)

R. Vetter, T. Ritschel, L. Zülicke, and K.A. Peterson, “A theoretical study of the low-lying electronically excited states of OBrO and their behaviour regarding dissociation into BrO+O and Br+O2”, J. Phys. Chem. A 107, 1405 (2003). (pdf)

R.M. Van Ginhoven, H. Jónsson, K.A. Peterson, M. Dupuis, and L.R. Corrales, “An ab initio study of self-trapped excitons in α-quartz”, J. Chem. Phys. 118, 6582 (2003).

B.C. Shepler and K.A. Peterson, “Mercury monoxide: a systematic investigation of its ground electronic state”, J. Phys. Chem. A 107, 1783 (2003).

T. Azzam, R. Schinke, S. Farantos, M. Joyeux, and K.A. Peterson, “The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations”, J. Chem. Phys. 118, 9643 (2003).

J. Koput and K.A. Peterson, “Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of X2A' BeOH”, J.. Phys. Chem. A 107, 3981 (2003).

B.D. Bean, A.K. Mollner, S. Nizkorodov, G. Nair, M. Okumura, S.P. Sander, K.A. Peterson, and J.S. Francisco, “Cavity ringdown spectroscopy of cis-cis HOONO and the HOONO/HONO2 branching ratio in the reaction OH + NO2+ M”, J. Phys. Chem. A 107, 6974 (2003).

S.L. Mielke, K.A. Peterson, D.W. Schwenke, B.C. Garrett, D.G. Truhlar, J.V. Michael, M.-C. Su, and J.W. Sutherland, “H + H2 thermal reaction: a convergence of theory and experiment”, Phys. Rev. Lett. 91, 063201 (2003).

K.A. Peterson, Y. Li, J.S. Francisco, P. Zou, C.E. Webster, L.M. Pérez, M.B. Hall, and S.W. North, “The role of triplet states in the long wavelength absorption region of bromine nitrate”, J. Chem. Phys. 119, 7864 (2003).

N.B. Balabanov and K.A. Peterson, “Mercury and reactive halogens: The thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, and BrO}”, J. Phys. Chem. A 107, 7465 (2003).

B. Ramachandran, N.S.Vegesna, K.A. Peterson, “Effect of electron correlation and scalar relativistic corrections on the thermochemical and spectroscopic properties of HOF”, J. Phys. Chem. A 107, 7938 (2003).

B. Ramachandran and K.A. Peterson, “Potential energy surfaces for the 3A" and 3A' electronic states of the O(3P) + HCl system”, J. Chem. Phys. 119, 9590 (2003).

T. Xie, J.M. Bowman, K.A. Peterson, and B. Ramachandran, “Quantum calculations of the rate constant for the O(3P) + HCl reaction on new ab initio 3A" and 3A' surfaces”, J. Chem. Phys. 119, 9601 (2003).

K.A. Peterson, “Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13 – 15 elements”, J. Chem. Phys. 119, 11099 (2003).

K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, “Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements”, J. Chem. Phys. 119, 11113 (2003).

N.B. Balabanov and K.A. Peterson, "A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2, HgBr2, and HgBrCl", J. Chem. Phys. 119, 12271 (2003).

2004

M. S. Chiappero, G.A. Argüello, P. Garcia, H. Pernice, H. Willner, H. Oberhammer, K. A. Peterson, and J. S. Francisco, “Molecular Structure, Spectroscopy and Matrix Photochemistry of Fluorocarbonyl-iodide, FC(O)I”, Chem. Eur. J. 10, 917 (2004).

N.J. DeYonker, Y. Yamaguchi, W.D. Allen, C. Pak, H.F. Schaefer III, and K.A. Peterson, “Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition”, J. Chem. Phys. 120, 4726 (2004).

N.B. Balabanov and K.A. Peterson, "Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO", J. Chem. Phys. 120, 6585 (2004).

K.A. Peterson and J.S. Francisco, "Does chlorine peroxide absorb below 250 nm?",J. Chem. Phys 121, 2611 (2004).

2005

L. Sun, K.A. Peterson, Y. Alexeev, T. Windus, J. Kindt, and W.L. Hase, “Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption”, J. Chem. Phys. 122, 044704 (2005).

C. Puzzarini and K.A. Peterson, "Multiple bonds to gold: A theoretical investigation of XAuC (X=F, Cl, Br, I) molecules", Chem. Phys. 311, 177 (2005). (Special issue on relativistic effects in memory of Bernd Hess).

C. Puzzarini and K. A. Peterson , “An ab initio study of the lowest electronic states of yttrium dicarbide, YC2”, J. Chem. Phys. 122, 084323 (2005).

P.A. Ariya and K.A. Peterson in Dynamics of Mercury Pollution on Regional and Global Scales: Atmospheric Processes and Human Exposures Around the World, “Chemical Transformation of Gaseous Elemental Mercury in the Atmosphere”, ed. by N. Pirrone and K.R. Mahaffey (Springer, 2005).

D.A. Dixon, W.A. de Jong, K.A. Peterson, K. Christe, and G.J. Schrobilgen, “The heats of formation of xenon fluorides and the fluxionality of XeF6 from high level electronic structure calculations”, J. Am. Chem. Soc. 127, 8627 (2005).

D.A. Dixon, W.A. de Jong, K.A. Peterson, and T.B. McMahon, “Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane”, J. Phys. Chem. A. 109, 4073 (2005).

C. Léonard, F. Le Quéré, and K.A. Peterson, “A theoretical spectroscopic study of HeI and HeBr,” Phys. Chem. Chem. Phys.7, 1694 (2005).

S.L. Mielke, D.W. Schwenke, and K.A. Peterson, “Benchmark calculations of the complete configuration interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction”, J. Chem. Phys. 122, 224313 (2005).

N.J. DeYonker, S. Li, Y. Yamaguchi, H.F. Schaefer III, T.D. Crawford, R.A. King, and K.A. Peterson, “Application of equation-of-motion coupled cluster methods to singlet and triplet electronic states of HBO and BOH”, J. Chem. Phys. 122, 234316 (2005).

N.B. Balabanov and K.A. Peterson, "Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn", J. Chem. Phys. 123, 064107 (2005).

K.A. Peterson and G.C. McBane, “A hierarchical family of three dimensional potential energy surfaces for He-CO”, J. Chem. Phys. 123, 084314 (2005). Erratum, J. Chem. Phys. 124, 229901 (2006).

K.A. Peterson and C. Puzzarini, “Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements”, Theor. Chem. Acc. 114, 283 (2005). (Hermann Stoll Festschrift)

N.B. Balabanov, B.C. Shepler, and K.A. Peterson, "Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2", J. Phys. Chem. A 109, 8765 (2005).

B.C. Shepler, N.B. Balabanov, K.A. Peterson, "Ab initio thermochemistry involving heavy atoms: An investigation of the reactions Hg + IX (X = I, Br, Cl, O)", J. Phys. Chem. A 109, 10363 (2005).

2006

A. Paul, Y. Yamaguchi, H.F. Schaefer III, and K.A. Peterson, " The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation", J. Chem. Phys. 124, 034310 (2006).

D. Feller, K.A. Peterson, and T.D. Crawford, "Sources of error in electronic structure calculations on small chemical systems", J. Chem. Phys. 124, 054107 (2006).

J. Koput and K.A. Peterson, "Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2", J. Chem. Phys. 125, 044306 (2006).

N.B. Balabanov and K.A. Peterson, "Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods", J. Chem. Phys. 125, 074110 (2006).

F.F. Awwadi, R.D. Willett, K.A. Peterson, and B. Twamley, "The nature of halogen--halogen synthons; Crystallographic and theoretical studies", Chem. Eur. J. 12, 8952 (2006).

K.A. Peterson, J.R. Lyons, and J.S. Francisco, "An ab initio study of the low-lying electronic states of S3", J. Chem. Phys. 125, 084314 (2006).

B.C. Shepler and K.A. Peterson, "Chemically accurate thermochemistry of cadmium: An ab initio investigation of Cd + XY (X=H, O, Cl, Br; Y=Cl, Br)", J. Phys. Chem. A 110, 12321 (2006).

D. Feller and K.A. Peterson, 'Comment on "Pople versus Dunning basis-sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard" [Chem. Phys. Lett. 419 (2006) 254-258]', Chem. Phys. Lett. 430, 459 (2006).

K.A. Peterson, B.C. Shepler, D. Figgen, and H. Stoll, "On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions", J. Phys. Chem. A 110, 13877 (2006).

2007

K.A. Peterson, “Correlation consistent basis sets with relativistic effective core potentials. The transition metal elements Y and Hg”, in Recent Advances in Electron Correlation Methodology, ed. by A.K. Wilson and K.A. Peterson (ACS, 2007).

F.F. Awwadi, R.D. Willett, K.A. Peterson, and B. Twamley, "The nature of halogen--halide synthons: Theoretical and crystallographic studies", J. Phys. Chem. A 111, 2319 (2007).

D. Feller and K.A. Peterson, "Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than chemical accuracy?", J. Chem. Phys. 126, 114105 (2007).

K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, "Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd", J. Chem. Phys. 126, 124101 (2007).

K.A. Peterson, B.C. Shepler, J.M. Singleton, "The group 12 metal chalcogenides: An accurate multireference configuration interaction and coupled cluster study", Mol. Phys. 105, 1139 (2007) (Rosmus special issue).

K.A. Peterson, "Gaussian basis sets exhibiting systematic convergence to the complete basis set limit", Annual Reports in Computational Chemistry, ed. T.D. Crawford, (Elsevier, 2007), Vol.3, p.195.

N.J. DeYonker, K.A. Peterson, G. Steyl, A.K. Wilson, and T.R. Cundari, "Quantitative computational thermochemistry of transition metal complexes", J. Phys. Chem. A 111, 11269 (2007).(Dunning Festschrift)

B.C. Shepler, A.D. Wright, N.B. Balabanov, and K.A. Peterson, "Aqueous microsolvation of mercury halide species", J. Phys. Chem. A 111, 11342 (2007).(Dunning Festschrift)

N.J. DeYonker, K.A. Peterson, and A.K. Wilson, "Systematically convergent basis sets for molecular core-valence correlation effects: The third-row atoms gallium through krypton", J. Phys. Chem. A 111, 11383 (2007).(Dunning Festschrift)

M.H. Matus, D.A. Dixon, K.A. Peterson, J.A.W. Harkless, and J.S. Francisco, "Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4", J. Chem. Phys. 127, 174305 (2007).

B.C. Shepler, N.B. Balabanov, and K.A. Peterson, "Hg + Br → HgBr recombination and collision-induced dissociation dynamics", J. Chem. Phys. 127, 164304 (2007).

D.A. Dixon, T.-H. Wang, D.J. Grant, K.A. Peterson, K.O. Christe, and G.J. Schrobilgen, "Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations", Inorg. Chem. 46, 10016 (2007).

2008

D. Figgen, K.A. Peterson, and H. Stoll, "Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications" J. Chem. Phys. 128, 034110 (2008).

K.A. Peterson, T.B. Adler, and H.-J. Werner, "Systematically convergent basis sets for explicitly correlated wavefunctions. The atoms H, He, B-Ne, and Al-Ar", J. Chem. Phys. 128, 084102 (2008).

S. Li, K.A. Peterson, and D.A. Dixon, "Benchmark calculations on the adiabatic ionization potentials of M-NH3 (M=Na, Al, Ga, In, Cu, Ag)", J. Chem. Phys. 128, 154301 (2008).

K.A. Peterson, A. Mitrushchenkov, and J.S. Francisco, "A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2", Chem. Phys. 346, 34 (2008). (Botschwina special issue)

V.E. Jackson, R. Craciun, D.A. Dixon, K.A. Peterson, and W.A. de Jong, "The vibrational spectra of UO22+ predicted at the CCSD(T) level", J. Phys. Chem. A 112, 4095 (2008) .

D.A. Dixon, D.J. Grant, K.O. Christe, and K.A. Peterson, "The structure and heats of formation of iodine fluorides and the respective closed shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free valence electron pair in ClF6-, BrF6- and IF6-", Inorg. Chem. 47, 5485 (2008).

S. Du, J.S. Francisco, B.C. Shepler, and K.A. Peterson, "Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations", J. Chem. Phys. 128, 204306 (2008).

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