General Internal Motion of Molecules, Classical and Quantum-Mechanical Hamiltonian

The dynamics and the Hamiltonian of a general asymmetric-top molecule undergoing almost arbitrary deformations are discussed. s vector notations are used for translational, rotational, and internal-velocity coordinates. The kinetic energy is formulated by generalizing the G-matrix technique known fr...

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Bibliographic Details
Published in:The Journal of chemical physics 1968-01, Vol.49 (4), p.1510-1520
Main Authors: Meyer, R., Günthard, Hs. H.
Format: Article
Language:English
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Summary:The dynamics and the Hamiltonian of a general asymmetric-top molecule undergoing almost arbitrary deformations are discussed. s vector notations are used for translational, rotational, and internal-velocity coordinates. The kinetic energy is formulated by generalizing the G-matrix technique known from the theory of molecular vibrations. A geometrical definition of the rotational coordinates referring to the instantaneous principal axis system is compared with a dynamical definition involving the over-all angular momentum. States of general internal motion are associated by definition with zero linear momentum and zero over-all angular momentum.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1670272