𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio molecular orbital study of dimer CHF3

✍ Scribed by Anthony Popowicz; Takanobu Ishida

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
413 KB
Volume
83
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respect to the C-H . F axis

πŸ“œ SIMILAR VOLUMES

Ab initio molecular orbital study of 1-f
Ab initio molecular orbital study of 1-fluorosilatrane
✍ G. I. Csonka; P. Hencsei πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co

Ab initio molecular orbital studies for
Ab initio molecular orbital studies for compounds of magnesium
✍ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 972 KB

## Abstract Using a 6‐311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal

Ab initio molecular orbital study of dic
Ab initio molecular orbital study of dications of 1,5-dichalcogenacyclooctanes
✍ Naofumi Nakayama; Ohgi Takahashi; Osamu Kikuchi; Naomichi Furukawa πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 204 KB πŸ‘ 2 views

The molecular and electronic structures of the dications of three homonuclear and three heteronuclear dichalcogenacyclooctanes (chalcogen ‫ב‬ S, Se, or Te) were investigated by ab initio molecular orbital calculations. Four energy-minimum structures were located for each dication. Three of those (ch

Conformational analysis of allylamine. A
Conformational analysis of allylamine. An ab initio molecular orbital study
✍ James Kao; Jeffrey I. Seeman πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 575 KB

The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli

An AB initio molecular orbital study of
An AB initio molecular orbital study of the PF2 radical
✍ J.C. Cobb; A. Hinchliffe πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.