Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO 2 and HS + O 2
β Scribed by Goumri, A.; Rocha, John-David R.; Laakso, Dianna; Smith, C. E.; Marshall, Paul
- Book ID
- 126423448
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 104 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one
Complete active space SCF/intemally contracted configuration interaction calculations using large atomic natural orbital basis sets are reported for CHS + Oz. Two potential energy surfaces are found to be important in the CH, + O2 reaction. In C. symmetry, the lower zA" surface correlates with CHs +