Ab initio effective rotational Hamiltonians: A comparative study

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