Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415356 | Journal of Molecular Spectroscopy | 2009 | 7 Pages |
Abstract
We present a development of the Hamiltonian and transition moment operators of XY3Z (C3v) symmetric tops molecules in a degenerate electronic state with the aid of a tensorial formalism developed in a recent paper [A. El Hilali, V. Boudon, M. Loëte, J. Mol. Spectrosc. 239 (2006) 41-50]. Electronic operators are defined from group theory properties. They provide a new approach to build an effective rovibronic Hamiltonian as well as an effective dipole moment operator for rovibronic transition of XY3Z molecules. This model is studied qualitatively thanks to the tensorial algebra properties. Expressions of the matrix elements are derived for these operators. A first simple application to the ground electronic state of CH3O is proposed as an illustrative example.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A. El Hilali, V. Boudon, M. Loëte,