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Title: Nonrelativistic dynamics of particles with characteristic spins and anomalous magnetic moments in a homogeneous magnetic field
Authors: DATTA, SN
Keywords: Molecules
Issue Date: 2001
Citation: JOURNAL OF CHEMICAL PHYSICS, 114(21), 9209-9219
Abstract: A detailed theoretical treatment of the effect of a homogeneous external magnetic field on a general molecule is carried out in this work at the nonrelativistic level. The Hamiltonian considered here is, although nonrelativistic, explicitly spin-adapted through order v(2)/c(2). The effects of the anomalous magnetic moment of each particle, hyperfine interactions and spin-orbit interactions have been systematically included in it. This Hamiltonian is reexpressed in a preferred set of coordinates so as to facilitate the removal of the center of mass motion by exploiting the properties of the total pseudomomentum. The reduced Hamiltonian operator at zero total pseudomomentum represents the dynamics of the electrons and the nuclei belonging to a neutral molecule in relative coordinates. The same operator can be separated as a sum of the electronic Hamiltonian, the nuclear Hamiltonian, and the electronic-nuclear coupling. The effect of a strong magnetic field on molecular vibration and rotation is then described for a general diatomic molecule. The interelectronic and the electron-nuclear kinetic coupling terms are obviously responsible for the known phenomenal increase in the bond dissociation energy at a strong magnetic field under the Born-Oppenheimer approximation. The case of nuclear spin isomerism has been discussed in the specific context of ortho and para hydrogen. This leads to a prediction of the critical field strength beyond which ortho hydrogen may be formed as the major product even at an extremely low temperature. The basic tenets of the adiabatic approximation are examined, and the influence of the electronic-nuclear kinetic coupling on the evaluation of the vibronic interaction parameters is discussed in an Appendix. (C) 2001
ISSN: 0021-9606
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