Predicting the infrared transition intensities in the Ar-HF complex: the key role of the dipole moment surface accuracy

The Journal of Chemical Physics
Piotr Jankowski, Marcin Ziółkowski

Abstract

The method proposed earlier for the generation of the full-dimensional energy surface for van der Waals complexes [P. Jankowski, J. Chem. Phys. 121, 1655 (2004)] is used to obtain a fulldimensional dipole moment surface for the atom-diatom complex in calculations based on the coupled-cluster with single, double, and noniterative triple excitation approach and the aug-cc-pVQZ basis sets. This surface has been employed to calculate transition intensities of the infrared spectra of Ar-HF. Special attention has been paid to study the problem of relative intensities of the different bands which have not been properly predicted within the long-range models of the dipole moment [A. E. Thornley and J. M. Hutson, J. Chem. Phys. 101, 5578 (1994)]. The intensities calculated with the present dipole moment surface agree very well with the experimental data, which indicate that the short-range interactions significantly affect the dipole moment surface and the calculated intensities. To investigate the role of the accuracy of the dipole moment surface on infrared transition intensities in atom-diatom complexes, four models of increasing complexity are studied. Their performance is shown to strongly depend on the region of the interaction en...Continue Reading

References

Oct 1, 1986·Physical Review A: General Physics·W Meyer, L Frommhold
Sep 16, 2000·Physical Review Letters·G C Groenenboom van Der Avoird A
May 6, 2006·The Journal of Chemical Physics·Robert J Hinde
Dec 14, 2006·Physical Chemistry Chemical Physics : PCCP·Lin WangDong H Zhang

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Citations

Oct 15, 2013·The Journal of Chemical Physics·Paul L RastonDavid T Anderson
Jan 13, 2012·Chemical Reviews·Trygve HelgakerKenneth Ruud

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