SCF MO LCAO ab tnttio computations were carried out for 165 contigurattons of the acetomtrde dimer and the cd-c&ted interaction cnergtcs were fitted by an analyttcal potcnttal consisting of a 6-12 Lcnnard-Jones term plus a coulombic term. The configurations correspondtng to the energy mtntma fit quo
The geometry of some amides obtained from ab initio calculations
✍ Scribed by Géza Fogarasi; Péter Pulay; Ferenc Török; James E. Boggs
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 828 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0022-2860
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## Abstract __Ab initio__ calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the Hartree‐Fock (HF) level, the performance of several basis sets, namely 3‐21G, 6‐31G, 6‐31G\*\*, and 6–311G\*\* was investigated. The influence of electron correlation ef
interactions is presented, in which a ctassica1 mode1 due to Kirkwood is used to derive an expression for the potentisf affecting a molecule due to a solvent. From this the quantum rne~h~n~c~ h~m~itoni~n for the mofecule in the presence of the solvent can be deduced, and a variation& minimizatian of