AB initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/

Details AB initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/ AB initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/

Oct 1982

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1982jchph..77.3615r&link_type=abstract

Journal of Chemical Physics, vol. 77, Oct. 1, 1982, p. 3615-3626.

Physics

Chemical Physics

30

Dipole Moments, Infrared Radiation, Interstellar Matter, Isoelectronic Sequence, Radiant Flux Density, Self Consistent Fields, Carbon Monoxide, Hydrocyanic Acid, Molecular Ions, Molecular Rotation, Molecular Spectra

Scientific paper

Ab initio infrared intensities and dipole moment derivatives expressed in atomic polar tensor form are calculated using the 4-31 and 6-31G(double asterisk) basis sets for the isoelectronic HCN, HNC, CO, HCO(+), and HOC(+) series of molecules. The calculated atomic polar tensors are analyzed in terms of the charge-charge flux-overlap model, which is found to be useful in explaining some of the trends observed in the dipole moment derivatives for this series of molecules. A detailed examination of the dipole moment derivatives for the structural isomers indicates some of the ways in which experimental atomic polar tensors for one isomer should be modified to predict infrared intensities for the other isomer. The absolute intensities calculated for the HCO(+) and HOC(+) ions are believed to be accurate to within a factor of 2 and thus should be useful in astrophysical applications.

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