POTENTIAL FUNCTIONS OF INTERNAL-ROTATION AND ELECTRIC PARAMETERS OF ATOMS OF ETHANE MOLECULES AND ITS HALOGENATED DERIVATIVES

Citation
Sb. Sverchinskaya et al., POTENTIAL FUNCTIONS OF INTERNAL-ROTATION AND ELECTRIC PARAMETERS OF ATOMS OF ETHANE MOLECULES AND ITS HALOGENATED DERIVATIVES, Russian chemical bulletin, 44(7), 1995, pp. 1215-1222
Citations number
48
Categorie Soggetti
Chemistry
Journal title
ISSN journal
10665285
Volume
44
Issue
7
Year of publication
1995
Pages
1215 - 1222
Database
ISI
SICI code
1066-5285(1995)44:7<1215:PFOIAE>2.0.ZU;2-4
Abstract
Based on the previously suggested approximate quantum mechanical descr iption of potential functions of internal rotation and the calculation method, the regions of values of atomic charges and moments of ethane molecules and its halogenated derivatives have been found. They descr ibe simultaneously experimental potential functions of internal rotati on and dipole moments of molecules with an accuracy comparable to the experimental one. Potentials of internal rotation for some unstudied m olecules of the series of halogenated derivatives of ethane have been predicted.