The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss-Legendre and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for 4 of the 6 possible coordinate orderings. The rotational and transition dipole programs exploit the major savings offered by performing integrals on a DVR grid [1].

Литература:

Tennyson, J.R. Henderson and N.G. Fulton,
DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules,
Computer Physics Communications, 1995, Volume 86, Issue 1, Pages 175-198,
DOI: 10.1016/0010-4655(94)00139-S.

Annotation

The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss-Legendre and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for 4 of the 6 possible coordinate orderings. The rotational and transition dipole programs exploit the major savings offered by performing integrals on a DVR grid.

Computer Physics Communications publishes research papers and computer program descriptions in computational physics and physical chemistry: the focus is on computational methods and techniques rather than results. All contributions are peer reviewed. Special issues are published on an occasional basis; enquiries should be directed to a member of the Editorial Board. Some papers describe computer programs that are deposited in the CPC Program Library which, with over 2,000 programs contributed since 1969, is a major computational resource for the community. Programs are available at http://cpc.cs.qub.ac.uk and are free to members of institutions with an institutional journal subscription.
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