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Using phase-space localized basis functions to obtain vibrational energies of molecules
(2016-09-20)
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 ...
Computational study of rovibrational spectra of Van der Waals dimers and their isotopologues
(2012-08-29)
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 ...