Ab initio quantum-chemical study of the unimolecular pyrolysis mechanisms of acetic acid
β Scribed by Paul Ruelle
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 947 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0301-0104
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The lower-lying singlet and triplet states of o-benzyne (C,H,) have been calculated by ab initio methods such as CASSCF, CASPTZ, MR-CISD and MR-ACPF schemes employing an AN0 basis set as well as the CIS method. The calculated results are compared with a recent electronic absorption spectrum of trans
An ab initio conformational analysis of 4-chloroindole-3-acetic acid was performed at the RHF/6-311G \* \* level. The mirror symmetrical conformer (in which the indole ring is coplanar with the COOH group) is most stable; next in energy are the two conformers with the C-COOH fragment perpendicular t