AN ALGEBRAIC APPROACH TO CALCULATING ROTATION VIBRATION-SPECTRA OF POLYATOMIC-MOLECULES

Title AN ALGEBRAIC APPROACH TO CALCULATING ROTATION VIBRATION-SPECTRA OF POLYATOMIC-MOLECULES
Publication Type Journal Article
Year of Publication 1992
Authors McCoy AB, Sibert EL
Journal Molecular Physics
Volume 77
Pagination 697-708
Date Published Nov
ISBN Number 0026-8976
Accession Number WOS:A1992JX52800007
Abstract An approach for calculating electric dipole intensities of transitions to highly vibrationally excited states in polyatomic molecules is presented. We apply canonical Van Vleck perturbation theory (CVPT) to the space fixed dipole moment operator, where both the rotational and vibrational coordinate dependencies are expressed in terms of boson creation and annihilation operators. This approach is general and can be applied to a large class of polyatomic molecules. Theoretical spectra are presented for H2O with T(rot), = 300 K and H2CO with T(rot) = 10 K.
Short Title Mol. Phys.
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