Features of the potential energy surface for the decomposition of CH3OF
β Scribed by Baoshan Wang; Hua Hou; Yueshu Gu
- Book ID
- 108312720
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 112 KB
- Volume
- 300
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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 +
Potential energy surfaces of low-lying excited states of CH,I have been calculated for symmetric (C,, ) and bent (C,) dissociation using the ab initio Cl method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A' surfaces near the 3E-2A, conical inters