Calculations of partition functions for internal rotation of molecules |
| |
Authors: | M. L. Strekalov |
| |
Affiliation: | (1) Lab. de Chimie quantique et Photophysique, University Libre de Bruxelles, 1050 Bruxelles, Belgium |
| |
Abstract: | A simple numerical method for calculations of torsional energy for barriers of arbitrary forms was suggested. Within the framework of the Wigner-Kirkwood approximation, an analytic equation was derived for the partition function of a hindered top, which was used for interpretation and a comparison with numerically exact results. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|