Higher Order Rotation-Vibration Energies of Polyatomic Molecules. III
- 1 October 1957
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 27 (4) , 845-850
- https://doi.org/10.1063/1.1743863
Abstract
The Hamiltonian for a polyatomic molecule has been developed to fourth order of approximation in Part I of this series of papers. This Hamiltonian, H=H0+λH1+λ2H2+λ 3H3+λ4H4+···, was transformed, in Part II, into H′=H0+λH1′+λ2H2′+λ3H3′+λ4H4′+···, by a contact transformation, THT—1, where to second order H0+λH1′ has matrix elements which are diagonal in the quantum numbers of vibration, in the representation which diagonalizes H0. H′ is further transformed in this paper (Part III), to facilitate computation, by a contact transformation, , in such a manner that H0†+λH1†+λ2H2† will be diagonal with respect to the quantum number, in the representation which diagonalizes H0, although not, in general, diagonal in the quantum numbers of angular momentum of vibration, in the case of the two dimensionally isotropic oscillator, and in the quantum numbers of angular momentum of vibration, and in the case of the three dimensionally isotropic oscillator.
Keywords
This publication has 3 references indexed in Scilit:
- Higher Order Rotation-Vibration Energies of Polyatomic Molecules. IIThe Journal of Chemical Physics, 1957
- Higher Order Rotation-Vibration Energies of Polyatomic Molecules. IThe Journal of Chemical Physics, 1956
- The Rotation-Vibration Energies of Tetrahedrally Symmetric Pentatomic Molecules. IPhysical Review B, 1939