๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Geometry and barriers to internal rotation in Hartree-Fock theory

โœ Scribed by K.F. Freed


Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
155 KB
Volume
2
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Electronic states and barriers to intern
โœ Karsten Krogh-jespersen ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 898 KB

## Abstract The electronic states and barriers to internal rotation in allene (**1a**), 1โ€silaallene (**2a**), and 2โ€silaallene (**3a**) are investigated computationally using __ab__โ€__initio__ molecular orbital methods. Planar geometries with twoโ€, threeโ€, and fourโ€ฯ€โ€electron configurations have b

Barriers to internal rotation in some di
โœ Tommy Liljefors ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 775 KB

## Abstract Activation parameters for the hindered rotation in some dimethylamino substituted azoles are reported and the effects of various ring systems and substituents on the barrier are discussed. Possible errors in ฮ”__H__โ‰  and ฮ”__S__โ‰  are investigated.

Optimization of molecular geometries in
โœ Th. Weller; D. Klรถpper; H.-J. Kรถhler ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 197 KB

The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua