A reduced form of the spin-spin centrifugal distortion Hamiltonian for orthorhombic asymmetric top molecules |
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Authors: | Christian Hill |
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Institution: | The Physical and Theoretical Chemistry Laboratory, Department of Chemistry Oxford University, South Parks Road, Oxford OX1 3QZ, England, UK |
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Abstract: | The spin-spin centrifugal distortion Hamiltonian for an asymmetric top molecule in a given vibrational level of an open-shell electronic state with S ? 1 may contain more parameters than can be determined from the observed energy levels. This paper describes the reduction of the Hamiltonian by means of a unitary transformation to a form suitable for fitting to observed energies. It is established that there are six determinable spin-spin centrifugal distortion parameters for a molecule of orthorhombic symmetry; the corresponding matrix elements are derived for both Hund’s case (a) and case (b) coupling schemes. |
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Keywords: | Effective Hamiltonian Spin-spin coupling Centrifugal distortion Triplet states Orthorhombic asymmetric rotor Reduced Hamiltonian |
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