FLEXIBLE AB-INITIO GEOMETRY OF METHYLAMINE AND ITS INTERNAL-ROTATION

Authors
SZTRAKA L CSONKA GI
Citation
L. Sztraka et Gi. Csonka, FLEXIBLE AB-INITIO GEOMETRY OF METHYLAMINE AND ITS INTERNAL-ROTATION, Journal of molecular structure, 410, 1997, pp. 387-390
Citations number
13
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
410
Year of publication
1997
Pages
387 - 390
Database
ISI
SICI code
0022-2860(1997)410:<387:FAGOMA>2.0.ZU;2-T
Abstract
A flexible geometry for the methylamine molecule was computed by the B ecke-Perdew (B-P86) density functional method. Fifteen geometrical par ameters (bonds and angles) were used for describing the flexible geome try. The reliability attained by the geometry was tested by the reprod uction of four experimental rotation coefficients. (C) 1997 Elsevier S cience B.V.