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Calculation of molecular configuration integrals

Authors :
Chia-En Chang
Potter, Michael J.
Gilson, Michael K.
Source :
Journal of Physical Chemistry B. Jan 30, 2003, Vol. 107 Issue 4, p1048, 7 p.
Publication Year :
2003

Abstract

A method is presented for calculating the conformational free energy of a molecule in all degrees of freedom. The study reveals that the method using harmonic approximation with finite integration ranges along with Mode scanning gives excellent accuracy.

Subjects

Subjects :
Molecular structure -- Analysis
Monte Carlo method -- Usage
Integrals -- Analysis
Chemistry, Physical and theoretical -- Research
Chemicals, plastics and rubber industries

Details

Language :
English
ISSN :
15206106
Volume :
107
Issue :
4
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry B
Publication Type :
Academic Journal
Accession number :
edsgcl.122905364

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