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Manuscript Title: DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, J.R. Henderson, N.G. Fulton
Program title: DIPOLE3
Catalogue identifier: ADAN_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 86(1995)175
Programming language: Fortran.
Computer: CONVEX C3800.
Operating system: UNIX.
Keywords: Molecular physics, Vibrations, Transition intensities, Linestrengths, Vectorised.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ACNE_v2_0 DVR3DRJ CPC 86(1995)175
ADAL_v1_0 ROTLEV3 CPC 86(1995)175
ADAM_v1_0 ROTLEV3B CPC 86(1995)175

Nature of problem:
DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions [1].

Solution method:
Integrals over dipole surfaces are constructed in the DVR for the radial coordinates and by Gauss-(associated) Legendre quadrature for the angular coordinate [2]. The wavefunctions generated by DVR3DRJ [3] and ROTLEV3 [4] or ROTLEV3B [5] are then used to give transition intensities for individual pairs of states.

The complexity of problem that can be solved by DVR3DRJ, ROTLEV3 or ROTLEV3B.

Unusual features:
Most data is read directly from DVR3DRJ [3] and ROTLEV3 [4] or ROTLEV3B [5]. DIPOLE provides data to drive SPECTRA [6].

Running time:
Case dependent but usually less than DVR3DRJ. The test runs take 26 sec (run 1) and 13 sec (run 2) on the Convex C3800.

[1] S. Miller, J. Tennyson and B.T. Sutcliffe, Mol. Phys. 66(1989)429.
[2] A.E. Lynas-Gray, S. Miller and J. Tennyson, J. Mol. Spectrosc. (submitted).
[3] J. Tennyson, J.R. Henderson and N.G. Fulton, first program, this article (DVR3DRJ).
[4] J. Tennyson, J.R. Henderson and N.G. Fulton, second program, this article (ROTLEV3).
[5] J. Tennyson, J.R. Henderson and N.G. Fulton, third program, this article (ROTLEV3B).
[6] J. Tennyson, S. Miller and C.R. Le Sueur, Comput. Phys. Commun. 75(1993)339.