Ab initio effective rotational Hamiltonians - A comparative study
Résumé
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 Hamiltonian including centrugal distortion effects of arbitrary high orders. These methods are compared for the first time in this article on calculations of the rotational levels of methane vibrational ground state.
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