Rovibrational hamiltonian for molecular complexes
Authors:
- Jan Makarewicz,
- A. Bauder
Abstract
A general form of the rovibrational Hamiltonian for molecular complexes composed of separate fragments has been derived. A method of rotating molecular axes has been developed to remove locally the main part of the Coriolis coupling on a given subspace of internal coordinates. An efficient and accurate computational method for the rovibrational states has been developed and applied to van der Waals complexes of pyridine with argon and krypton atoms. As a result, three-dimensional empirical potential energy surfaces have been fitted to the rotational transitions of these complexes. Their vibrational states have been predicted and anlysed. © 1995 Taylor & Francis Ltd.
- Record ID
- UAM4cc2066cc4e441c7a3b223613a7c7350
- Author
- Journal series
- Molecular Physics, ISSN 0026-8976
- Issue year
- 1995
- Vol
- 84
- Pages
- 853-878
- ASJC Classification
- ; ; ;
- DOI
- DOI:10.1080/00268979500100611 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 49; : 1999 = 0.928; : 2006 (2 years) = 1.690 - 2007 (5 years) =1.481
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- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM4cc2066cc4e441c7a3b223613a7c7350/
- URN
urn:amu-prod:UAM4cc2066cc4e441c7a3b223613a7c7350
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.