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Calculating molecular vibrational spectra beyond the harmonic approximation

Lin, Ching-Yeh; Gilbert, Andrew; Gill, Peter

Description

We present a new approach for calculating anharmonic corrections to vibrational frequency calculations. The vibrational wavefunction is modelled using translated Hermite functions thus allowing anharmonic effects to be incorporated directly into the wavefunction whilst still retaining the simplicity of the Hermite basis. We combine this new method with an optimised finite-difference grid for computing the necessary third and fourth nuclear derivatives of the energy. We compare our combined...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
URI: http://hdl.handle.net/1885/52593
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-007-0292-8

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