Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interactionChakraborty, A., Truhlar, D.G. , Bowman, J.M. and Carter, S. (2004) Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. Journal of Chemical Physics, 121 (5). pp. 2071-2084. ISSN 0021-9606 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1063/1.1759627 Abstract/SummaryThe rovibration partition function of CH4 was calculated in the temperature range of 100-1000 K using well-converged energy levels that were calculated by vibrational-rotational configuration interaction using the Watson Hamiltonian for total angular momenta J=0-50 and the MULTIMODE computer program. The configuration state functions are products of ground-state occupied and virtual modals obtained using the vibrational self-consistent field method. The Gilbert and Jordan potential energy surface was used for the calculations. The resulting partition function was used to test the harmonic oscillator approximation and the separable-rotation approximation. The harmonic oscillator, rigid-rotator approximation is in error by a factor of 2.3 at 300 K, but we also propose a separable-rotation approximation that is accurate within 2% from 100 to 1000 K. (C) 2004 American Institute of Physics.
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