๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Correlation of zero-point energy with molecular structure and molecular forces. 1. Development of the approximation

โœ Scribed by Oi, Takao; Ishida, Takanobu

Book ID
125418646
Publisher
American Chemical Society
Year
1983
Tongue
English
Weight
755 KB
Volume
87
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

The molecular structure of H3O+ by the a
The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy
โœ H. Lischka; V. Dyczmons ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 574 KB

Ab initio SW and IEPA PNO correlation energy calculations with hrge gaussian basis sets are reported for Mao+. The equilibrium geometry is pynmidal both from SCF and LEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.