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_v2_0.gz(41 Kbytes)
Manuscript Title: TRIATOM: for the calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, S. Miller, C.R. Le Sueur
Program title: DIPOLE
Catalogue identifier: ABJZ_v2_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 75(1993)339
Programming language: Fortran.
Computer: Convex C3840.
Operating system: BSD UNIX.
Word size: 32
Peripherals: disc.
Keywords: Molecular physics, Vibrations, Transition intensities, Linestrengths, Vectorised.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ABJW_v2_0 TRIATOM CPC 75(1993)339
ACNC_v1_0 DVR1D CPC 75(1993)339
ABJY_v2_0 ROTLEVD CPC 75(1993)339

Nature of problem:
DIPOLE calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions [1] or alternatively vibrational band intensities [2].

Solution method:
Integrals over dipole surfaces are constructed using Gaussian quadrature for the primitive basis functions used in TRIATOM [3]. The wave- functions generated by TRIATOM [3], DVR1D [4] and/or ROTLEVD [4] are then used to give transition intensities for individual pairs of states.

The complexity of the problem that can be solved by TRIATOM, DVR1D or ROTLEVD.

Unusual features:
Most data is read directly from TRIATOM [3], DVR1D [4] and/or ROTLEVD [5]. DIPOLE provides data to drive SPECTRA [6].

Running time:
Case dependent. The sample data takes 20-30 sec per call to DIPOLE on the Convex C3840.

[1] S. Miller, J. Tennyson and B.T. Sutcliffe, Mol. Phys. 66(1989)429.
[2] C.R. Le Sueur, S. Miller, J. Tennyson and B.T. Sutcliffe, Mol.Phys. 76(1992)1147.
[3] J. Tennyson, S. Miller and C.R. Le Sueur, this article, first program (TRIATOM).
[4] J.R. Henderson and J. Tennyson, Comp. Phys. Comm., (following article).
[5] J. Tennyson, S. Miller and C.R. Le Sueur, this article, third program (ROTLEVD).
[6] J. Tennyson, S. Miller and C.R. Le Sueur, this article, fifth program (SPECTRA).