Ab initio potential energy surface for the reaction of O(3P) with CH2F
β Scribed by Baoshan Wang; Hua Hou; Yueshu Gu
- Book ID
- 108312860
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 171 KB
- Volume
- 304
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hypenpherical coordinate framework. An example is given of the reaction 0( 'P ) + H2 +OH + H, for which kinetic paths (vall
Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.