Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces

M.A. Collins; D.F. Parsons

doi:10.1063/1.465819

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Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces

Journal article

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Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces

M.A. Collins and D.F. Parsons

The Journal of Chemical Physics, Vol.99(9), Article 6756

1993

DOI: https://doi.org/10.1063/1.465819

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Abstract

A molecular potential energy surface has the symmetry properties of invariance to rotation of the whole molecule, inversion of all atomic coordinates, and permutation of indistinguishable nuclei. While some of this invariance character can be easily incorporated in a local description of the surface, a formal application of these symmetry restrictions is useful in considering the form of the globalsurface which must account for large amplitude changes of the atomic coordinates. The form of a global molecular potential energy surface as a properly symmetrized analytic function of Cartesian coordinates is derived by extending Molien’s theorem of invariants for finite groups to cover the continuous rotation–inversion group. O(3), and the product of O(3) with the complete nuclear permutation group. The role of so‐called redundant internal coordinates in molecular potential energy surfaces is clarified.

Details

Title: Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces
Authors/Creators: M.A. Collins (Author/Creator)
D.F. Parsons (Author/Creator)
Publication Details: The Journal of Chemical Physics, Vol.99(9), Article 6756
Publisher: American Institute of Physics
Identifiers: 991005542405307891
Copyright: © 1993 American Institute of Physics
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Citation topics: 2 Chemistry; 2.15 Physical Chemistry; 2.15.90 Photodissociation
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry