𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of lactonitrile: potential functions to the hydroxyl and methyl group torsions

✍ Scribed by Claudio Puebla; Tae-Kyu Ha

Book ID
113257125
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
608 KB
Volume
205
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

An ab initio study on the equilibrium st
An ab initio study on the equilibrium structure and torsional potential energy function of hydrogen peroxide
✍ Jacek Koput πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 472 KB

The molecular parameters of hydrogen peroxide, H.,O:, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of doubleto quadruple-zeta quality. With the larogest basis set employed, cc-pVQZ, the equilibrium parameters are determined to b

Ab initio calculations of the rotational
Ab initio calculations of the rotational potential functions for propanol and ethyl methyl ether
✍ Ulrich Burkert πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 258 KB

## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propanol and ethyl methyl ether, with geometries obtained from molecular mechanics calcualations. Full relaxation was allowed in all degrees of freedom except for the torsion about the central bond, which was varied at