Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 112, Issue 9, Pages 2201-2220Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.23183
Keywords
rotational spectrum; methane; contact transformation; generalized perturbation; effective Hamiltonian
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Funding
- ANR, France [BLAN08-2-321467]
- LEFE-CHAT CNRS
- computer centres IDRIS/CINES of France
- computer centre of the Reims-Champagne-Ardenne region
- International GDRI SAMIA, CNRS (France)
- International GDRI SAMIA, RFBR (Russia)
- International GDRI SAMIA, CAS (China)
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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. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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