Please choose ONE of the following chemical systems to investigate:

•   F + H₂ -> HF + H
  

  (Phil Matz, Ben Shepler)
  

• OH + H₂ -> H + H₂O
  

  (Jim Gemin, Sean Hightower)
  

• H₂CO -> H₂ + CO

  (Jason Marshall)

• OH + HCl -> H₂O + Cl
  

• HCCH <--> H₂CC (isomerization of acetylene to vinylidene)
  

Other suggestions will be entertained. (The total number of atoms has been kept small to facilitate a wide range of methods.)

1) Optimized geometries and harmonic frequencies of reactants, products, and transition state

2) Enthalpies of reaction, activation energies, and transition state theory (298K) rate constants (c.f., Gaussian, Inc whitepaper)

3) Other properties that you might find interesting (e.g., reaction paths, influence of excited states, relativistic effects, core-valence correlation, etc.)

4) Where possible, compare to experiment and a select number of previous calculations

Where possible (and appropriate), some or all of the properties should be studied at both the Hartree-Fock and at least two methods that include electron correlation. The dependence on basis set should also be studied at both the HF and at least one correlated method (using realistic basis sets). The results should be written up like a journal article to be submitted to the Journal of Chemical Physics - all approximations should be described.

Obvious notes on academic integrity: You must do your own work ! Of course, consultation with either other students or myself is entirely appropriate. Calculations on these systems have been reported many times in the literature, and of course it is certainly not appropriate to "borrow" any of their results (getting ideas for what works, however, is naturally a good thing).