A symmetry-based approach to the effective Hamiltonian for symmetric top molecules in degenerate vibronic states |
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Authors: | Xianming Liu Terry A Miller |
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Institution: | Laser Spectroscopy Facility, Department of Chemistry , The Ohio State University , 120 W. 18th Avenue, Columbus, Ohio, 43210, U.S.A. |
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Abstract: | The effective Hamiltonian for a symmetric top molecule in a degenerate vibronic state is obtained. Included in this Hamiltonian are the rotational, spin-rotational, spin-orbit coupling and electronic spin-spin interactions. The terms of the Hamiltonian are expressed as the product of molecular ‘constants,’ rotational angular momentum operators, and symmetry operators. A formalism is derived, and tables included, to determine whether or not a symmetry operator vanishes for a given vibronic state of a particular molecular symmetry. In this way, one can easily obtain all the non-vanishing Hamiltonian terms for a particular application. |
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