J. Iran. Chem. Soc., Vol. 7, No. 1 March 2010, pp.77~83.

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A Simple Method for Derivation of the Rovibrational Hamiltonian: Application to Orthogonal Radau Coordinate Systems as Special Cases

H.P. Ebrahimia, M. Tafazzolia,* and R. Islampourb

aDepartment of Chemistry, Sharif University of Technology, Tehran, Iran
bDepartment of Chemistry, University for Teacher Education, Tehran, Iran

The molecular Hamiltonian of polyatomic molecules has been obtained. A general choice of internal coordinates depending on external parameters was considered. The rovibrational Hamiltonian for this set of coordinate system was derived in general terms as a function of the external parameters a and b. This procedure is also applicable to various kinds of internal coordinates in a straightforward way. The rovibrational Hamiltonian of triatomic molecules is considered as an application of this general formulation. In addition, orthogonal Radau coordinates are considered as cases of this new approach.

Keywords: Rovibrational Hamiltonian, Application, Generalized internal coordinates, Orthogonal coordinates

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