Ab initio calculation of the rotational spectrum of methane vibrational ground state

The Journal of Chemical Physics
Patrick Cassam-Chenaï, J Liévin

Abstract

In a previous article we have introduced an alternative perturbation scheme to the traditional one starting from the harmonic oscillator, rigid rotator Hamiltonian, to find approximate solutions of the spectral problem for rotation-vibration molecular Hamiltonians. The convergence of our method for the methane vibrational ground state rotational energy levels was quicker than that of the traditional method, as expected, and our predictions were quantitative. In this second article, we study the convergence of the ab initio calculation of effective dipole moments for methane within the same theoretical frame. The first order of perturbation when applied to the electric dipole moment operator of a spherical top gives the expression used in previous spectroscopic studies. Higher orders of perturbation give corrections corresponding to higher centrifugal distortion contributions and are calculated accurately for the first time. Two potential energy surfaces of the literature have been used for solving the anharmonic vibrational problem by means of the vibrational mean field configuration interaction approach. Two corresponding dipole moment surfaces were calculated in this work at a high level of theory. The predicted intensities a...Continue Reading

References

Dec 16, 1998·Journal of Molecular Spectroscopy·A MourbatM Loëte
May 10, 2001·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·D W Schwenke, H Partridge
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·David W Schwenke
May 9, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xiao-Gang Wang, Edwin L Sibert
Aug 5, 2004·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Feb 14, 2006·Journal of Computational Chemistry·P Cassam-Chenaï, J Liévin

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Citations

May 2, 2013·Physical Chemistry Chemical Physics : PCCP·Michaël ReyVladimir G Tyuterev
Mar 22, 2013·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Aug 3, 2014·The Journal of Chemical Physics·Michaël ReyVladimir G Tyuterev
Aug 14, 2020·The Journal of Physical Chemistry. a·Andrei V NikitinVladimir G Tyuterev

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