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Ab initio effective rotational Hamiltonians: A comparative study
Author(s) -
CassamChenaï P.,
Bouret Y.,
Rey M.,
Tashkun S. A.,
Nikitin A. V.,
Tyuterev VL. G.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23183
Subject(s) - ab initio , quantum , perturbation theory (quantum mechanics) , noncommutative geometry , physics , rotational spectrum , generalization , quantum mechanics , ground state , computational chemistry , chemistry , mathematical physics , rotational spectroscopy , mathematics , molecule , mathematical analysis
Two independent methods to obtain ab initio effective rotational Hamiltonians have been implemented recently. The first one is based on a generalization of perturbation theory to noncommutative rings, the other one on contact transformation (CT) techniques. In principle, both methods are able to give rotational Hamiltonians including centrifugal distortion effects of arbitrary high orders. These methods are compared, for the first time, in this article with regard to calculations of the rotational levels of methane vibrational ground state. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012