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Journal Articles International Journal of Quantum Chemistry Year : 2012

Ab initio effective rotational Hamiltonians - A comparative study

Abstract

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 non-commutative rings, the other one on contact transformation techniques. In principle, both methods are able to give rotational Hamiltonians including centrugal 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.
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Dates and versions

hal-00588499 , version 1 (24-04-2011)
hal-00588499 , version 2 (17-05-2011)

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Patrick Cassam-Chenaï, Yann Bouret, Michaël Rey, S. A. Tashkun, Andrei Nikitin, et al.. Ab initio effective rotational Hamiltonians - A comparative study. International Journal of Quantum Chemistry, 2012, 112 (9), pp.2201-2220. ⟨10.1002/qua.23183⟩. ⟨hal-00588499v2⟩
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