𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An AB initio molecular orbital study of the PF2 radical

✍ Scribed by J.C. Cobb; A. Hinchliffe

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
129 KB
Volume
24
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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.

πŸ“œ SIMILAR VOLUMES

Ab initio study of low-lying electronic
Ab initio study of low-lying electronic states of the PF2 radical
✍ Z.-L. Cai πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 415 KB πŸ‘ 1 views

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constant

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

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