The complete wave equation of a nonlinear polyatomic molecule
- 1 September 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (5), 2306-2313
- https://doi.org/10.1063/1.442293
Abstract
The complete nonrelativistic wave equation of a nonlinear polyatomic molecule, including the electronic motion, is formulated in molecule fixed coordinates. The method is an extension of that used by Pickett to obtain the molecular rotation–vibration wave equation. Both the choice of rotating axes and the choice of internal vibrational coordinates are general. The transformation to quantum mechanics is undertaken after the rotating axes and the vibrational coordinates have been introduced. The total molecular wave function, after elimination of the motion of the center of mass, is written as a sum of products of eignfunctions of the rigid symmetric top Hamiltonian and of functions of the internal molecular (vibrational and electronic) coordinates. The coupled wave equations for the functions of internal coordinates are derived. Application is made to a nonlinear triatomic molecule and the result is compared with a previous formulation. By contrast to the present formulation, the transformation to quantum mechanics in the previous formulation had been carried out for the Hamiltonian in space fixed coordinates.Keywords
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