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Computational study of rovibrational spectra of Van der Waals dimers and their isotopologues
A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for OCS-OCS and CO2-CS2. The potentials were made by fitting energies obtained from explicitly correlated ...
Using phase-space localized basis functions to obtain vibrational energies of molecules
For decades scientists have attempted to use ideas of classical mechanics to choose basis functions for calculating spectra. The hope is that a classically-motivated basis set will be small because it covers only the ...