Quantum chemical calculation on the potential energy surface of H2CO3 and its implication for martian chemistry
โ Scribed by Yu-Jong Wu; C.Y. Robert Wu; Mao-Chang Liang
- Book ID
- 108139910
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 911 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0019-1035
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๐ SIMILAR VOLUMES
Ab initio molecular orbital calculations have been used to explore decomposition pathways of carbonofluorochloridic acid, FC(O)OCl. Results from this study suggest that the isolated FC (0)OCl molecule IS a stable species with respect to unimolecular dissociation. Transition states and barriers from
Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe