Calculation of exact vibrational spectra for P2O and CH 2NH using a phase space wavelet basis

Thomas Halverson, Bill Poirier

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

"Exact" quantum dynamics calculations of vibrational spectra are performed for two molecular systems of widely varying dimensionality (P 2O and CH2NH), using a momentum-symmetrized Gaussian basis. This basis has been previously shown to defeat exponential scaling of computational cost with system dimensionality. The calculations were performed using the new "SwitchBLADE" black-box code, which utilizes both dimensionally independent algorithms and massive parallelization to compute very large numbers of eigenstates for any fourth-order force field potential, in a single calculation. For both molecules considered here, many thousands of vibrationally excited states were computed, to at least an " intermediate" level of accuracy (tens of wavenumbers). Future modifications to increase the accuracy to "spectroscopic" levels, along with other potential future improvements of the new code, are also discussed.

Original languageEnglish
Article number204112
JournalJournal of Chemical Physics
Volume140
Issue number20
DOIs
StatePublished - May 28 2014

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