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AB initio calculations of the potential surfaces and geometry of nonrigid molecules

✍ Scribed by A. I. Boldyrev; O. P. Charkin

Publisher
SP MAIK Nauka/Interperiodica
Year
1978
Tongue
English
Weight
859 KB
Volume
18
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

The geometry of pyrazole: A test for ab
The geometry of pyrazole: A test for ab initio calculations
✍ Antonio L. Llamas-Saiz; ConcepciΓ³n Foces-Foces; Otilia MΓ³; Manuel YÑñez; Eric El πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 755 KB

## 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