Potential energy surfaces and predicted infrared spectra for van der Waals complexes: dependence on one intramolecular vibrational coordinate

Abstract

Involving the intramolecular vibrational coordinates in the potential energy surfaces and bound states calculations for van der Waals complexes is essential for fully predicting the infrared spectra of the complexes. In this review, we have summarized our recent researches on the potential energy surfaces and predicted infrared spectra of the van der Waals complexes containing a linear molecule and a rare-gas atom or H2 by explicitly involving the dependence of one intramolecular vibrational coordinate related to the transitions in the infrared spectra. By incorporating the potential-optimized discrete variable representation grid points for that coordinate in both potential energy surfaces and bound states calculations for the Kr–H2, He–N2O, H2–N2O, and H2–CO2 complexes, the shift of the band origin, transition frequencies, and line intensities in the observed infrared spectra are reproduced well. Examples of other studies, Ar–HF and H2–OCS, are also reviewed briefly.