## Abstract The molecular geometry of 1βfluorosilatrane was optimized fully by restricted HartreeβFock (HF) calculations using the 3β21G, 3β21G(__d__) and 6β31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co
Ab initio molecular orbital study on thermal decomposition of tertiarybutylphosphine
β Scribed by Yoshiko Someya Hiraoka; Masao Mashita; Tsukasa Tada; Reiko Yoshimura
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 179 KB
- Volume
- 60-61
- Category
- Article
- ISSN
- 0169-4332
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Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o
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