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• W2028092854 abstract "Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the complexes are calculated using a variational method. A self‐consistent field approach is used to optimize the basis sets for bending and stretching motion in the van der Waals complex. The calculated spectra compare very well with those measured in near‐infrared experiments. The computations provide a systematic analysis of the relative stability and rigidity of the different complexes, the very large zero‐point energy effects, and the unusual nature of the rovibrational wave functions in these van der Waals molecules. The predicted spectra contain some new bands with surprisingly large intensities that might be detectable in experiments." @default.
• W2028092854 created "2016-06-24" @default.
• W2028092854 creator A5001219064 @default.
• W2028092854 creator A5057232293 @default.
• W2028092854 date "1990-11-01" @default.
• W2028092854 modified "2023-09-24" @default.
• W2028092854 title "Calculation of van der Waals spectra for H₂HF, D₂HF, and H₂DF" @default.
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• W2028092854 doi "https://doi.org/10.1063/1.458976" @default.
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