INFRARED INTENSITIES OF SMALL POLYATOMIC MOLECULES CALCULATED FROM CEPA DIPOLE MOMENT FUNCTIONS AND ANHARMONIC VIBRATIONAL WAVEFUNCTIONS
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Date
1984
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Ohio State University
Abstract
Anharmonic vibrational wavefunctions have been calculated from empirically corrected ab initio potentials (SCF or CEPA) by a variational $method^{1}$. Accurate electric dipole moment surfaces are obtained by the coupled electron pair approximation (CEPA) of $Meyer^{2}$, the dipole moment being calculated as an energy derivative. Applications concern the IR intensities of stretching vibrations of linear molecules ($HCN^{3}, HCP^{3}, N_{2}O, HCCF$, and $HC_{3}N$) and the symmetric bending vibrations of $CH_{3}$ and $NH_{3}$. Isotope effects are discussed and the accuracy of the familiar ``double harmonic'' approximation is examined.
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$^{1}$ P. Botschwina, Chem. Phys. 40, 33(1979); ibid, 68, 41(1982) $^{2}$ W. Meyer, J. Chem. Phys. 58, 1017 (1973); ibid, 64, 2901 (1976) $^{3}$ P. Botschwina, Chem. Phys. 81, 73(1983)
Author Institution: Fachbereich Chemie der Universit\""{a}t Kaiserslautern
Author Institution: Fachbereich Chemie der Universit\""{a}t Kaiserslautern