title: Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory.
abstract: The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation to remove the contamination of rotational motion as well as translational motion in the NOMO theory. We have formulated the translation- and rotation-free (TRF)-NOMO theory by introducing the TRF Hamiltonian. The principal moment of inertia, which is the denominator in the rotational Hamiltonian, is expanded in a Taylor series. The zeroth-order of the Taylor expansion corresponds to a rigid-body rotator. The first-order terms contribute the coupling between the vibration and the rotation. Hartree-Fock equations have been derived in the framework of the TRF-NOMO theory. Numerical assessments, which were preformed for H2, D2, T2, mu2 (muon dimmer), and H2O, confirmed the importance of the TRF treatment.
authors.affiliation: Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan. nakai@waseda.jp
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
authors.forename: Minoru
authors.initials: M
authors.lastname: Hoshino
authors.forename: Kaito
authors.initials: K
authors.lastname: Miyamoto
authors.forename: Shiaki
authors.initials: S
authors.lastname: Hyodo