Skip to Main content Skip to Navigation
Journal articles

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.
Complete list of metadata

Cited literature [52 references]  Display  Hide  Download
Contributor : Patrick Cassam-Chenaï <>
Submitted on : Tuesday, May 17, 2011 - 10:48:13 PM
Last modification on : Friday, November 27, 2020 - 10:58:02 AM
Long-term archiving on: : Thursday, August 18, 2011 - 2:30:56 AM


Publisher files allowed on an open archive




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, Wiley, 2012, 112 (9), pp.2201-2220. ⟨10.1002/qua.23183⟩. ⟨hal-00588499v2⟩



Record views


Files downloads