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

作者：Ebrahimi H P; Tafazzoli M^*; Islampour R

来源：Journal of the Iranian Chemical Society, 2010, 7(1): 77-83.

• Rovibrational Hamiltonian
• Application
• Generalized internal coordinates
• Orthogonal coordinates

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.

• 出版日期2010-3