Flexible ab initio geometry of methylamine and its internal rotation

Lajos Sztraka, G. Csonka

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A flexible geometry for the methylamine molecule was computed by the Becke-Perdew (B-P86 density functional method. Fifteen geometrical parameters (bonds and angles) were used for describing the flexible geometry. The reliability attained by the geometry was tested by the reproduction of four experimental rotation coefficients.

Original languageEnglish
Pages (from-to)387-390
Number of pages4
JournalJournal of Molecular Structure
Volume410-411
DOIs
Publication statusPublished - 1997

Fingerprint

Reproduction
Geometry
geometry
Molecules
coefficients
methylamine
molecules

Keywords

  • Becke-Perdew density functional method
  • Flexible geometry
  • Inversion and internal rotation of methylamine

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Flexible ab initio geometry of methylamine and its internal rotation. / Sztraka, Lajos; Csonka, G.

In: Journal of Molecular Structure, Vol. 410-411, 1997, p. 387-390.

Research output: Contribution to journalArticle

@article{e9d00024065c4124be685f042ea333e6,
title = "Flexible ab initio geometry of methylamine and its internal rotation",
abstract = "A flexible geometry for the methylamine molecule was computed by the Becke-Perdew (B-P86 density functional method. Fifteen geometrical parameters (bonds and angles) were used for describing the flexible geometry. The reliability attained by the geometry was tested by the reproduction of four experimental rotation coefficients.",
keywords = "Becke-Perdew density functional method, Flexible geometry, Inversion and internal rotation of methylamine",
author = "Lajos Sztraka and G. Csonka",
year = "1997",
doi = "10.1016/S0022-2860(96)09520-8",
language = "English",
volume = "410-411",
pages = "387--390",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

TY - JOUR

T1 - Flexible ab initio geometry of methylamine and its internal rotation

AU - Sztraka, Lajos

AU - Csonka, G.

PY - 1997

Y1 - 1997

N2 - A flexible geometry for the methylamine molecule was computed by the Becke-Perdew (B-P86 density functional method. Fifteen geometrical parameters (bonds and angles) were used for describing the flexible geometry. The reliability attained by the geometry was tested by the reproduction of four experimental rotation coefficients.

AB - A flexible geometry for the methylamine molecule was computed by the Becke-Perdew (B-P86 density functional method. Fifteen geometrical parameters (bonds and angles) were used for describing the flexible geometry. The reliability attained by the geometry was tested by the reproduction of four experimental rotation coefficients.

KW - Becke-Perdew density functional method

KW - Flexible geometry

KW - Inversion and internal rotation of methylamine

UR - http://www.scopus.com/inward/record.url?scp=4243959317&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4243959317&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(96)09520-8

DO - 10.1016/S0022-2860(96)09520-8

M3 - Article

AN - SCOPUS:4243959317

VL - 410-411

SP - 387

EP - 390

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -