Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules

A theoretical approach to study ro-vibrational molecular states from a full nuclear Hamiltonian expressed in terms of normal-mode irreducible tensor operators is presented for the first time. Each term of the Hamiltonian expansion can thus be cast in the tensor form in a systematic way using the for...

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Bibliographic Details
Published in:Molecular physics 2010-08, Vol.108 (16), p.2121-2135
Main Authors: Rey, M., Nikitin, A.V., Tyuterev, Vl.G.
Format: Article
Language:English
Subjects:
Atmospheric and Oceanic Physics
Energy levels
Formalism
irreducible tensor operators
Ladders
Mathematical analysis
Molecular physics
Operators
Physics
Potential energy
Studies
symmetric-top molecules
Tensors
variational calculations
vibration-rotation energy levels
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Summary:A theoretical approach to study ro-vibrational molecular states from a full nuclear Hamiltonian expressed in terms of normal-mode irreducible tensor operators is presented for the first time. Each term of the Hamiltonian expansion can thus be cast in the tensor form in a systematic way using the formalism of ladder operators. Pyramidal XY 3 molecules appear to be good candidates to validate this approach which allows taking advantage of the symmetry properties when doubly degenerate vibrational modes are considered. Examples of applications will be given for PH 3 where variational calculations have been carried out from our recent potential energy surface [Nikitin et al., J. Chem. Phys. 130, 244312 (2009)].
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2010.506892