Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] abjz_v1_0.gz(33 Kbytes)
Manuscript Title: A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, S. Miller
Program title: DIPOLE
Catalogue identifier: ABJZ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 55(1989)149
Programming language: Fortran.
Computer: CRAY-1.
Operating system: COS.
Peripherals: disc.
Keywords: Molecular physics, Vibration, Transitions, Frequencies, Linestrengths, Vectorised.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ABJW_v1_0 TRIATOM CPC 55(1989)149
ABJY_v1_0 ROTLEVD CPC 55(1989)149

Nature of problem:
DIPOLE calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions.

Solution method:
Integrals over dipole surfaces are constructed using Gaussian quadrature for the primitive basis functions used in TRIATOM. The wavefunctions generated by TRIATOM and/or ROTLEVD are then used to give transition intensities for individual pairs of states.

The complexity of problem that can be solved by TRIATOM or ROTLEVD.

Unusual features:
Most data is read directly from TRIATOM and/or ROTLEVD. DIPOLE provides data to drive SPECTRA.

Running time:
Case dependent. A test run for J=0 to J=1 levels, involving a maximum of 1200 basis functions takes 15 seconds on the Cray XMP-48.