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Manuscript Title: TRIATOM: for the calculation of ro-vibrational spectra of triatomic molecules.
Authors: J. Tennyson, S. Miller, C.R. Le Sueur
Program title: SPECTRA
Catalogue identifier: ABLA_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, Synthetic spectra, Boltzmann distribution, Partition function, Vectorised, Line profile, Einstein a coefficients.
Classification: 16.3.

Subprograms used:
Cat Id Title Reference
ABJZ_v2_0 DIPOLE CPC 75(1993)339
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:
SPECTRA generates synthetic, frequency ordered, emission or absorption spectra as a function of temperature. Gaussian line profiles and blended lines can be generated. Absolute intensities can be calculated if the necessary data to calculate the partition function is supplied.

Solution method:
Transitions are sorted by frequency and weighted using Boltzmann statistics.

Restrictions:
The complexity of problem that can be solved by TRIATOM [1], DVR1D [2] or ROTLEVD [3].

Unusual features:
Most data is read directly from DIPOLE [4]. Some data from TRIATOM [1], DVR1D [2] and/or ROTLEVD [3] may also be required.

Running time:
Case dependent, but small. The sample data takes less than 1 sec on the Convex C3840.

References:
[1] J. Tennyson, S. Miller and C.R. Le Sueur, this article, first program (TRIATOM).
[2] J.R. Henderson and J. Tennyson, Comp. Phys. Commun., (following article).
[3] J. Tennyson, S. Miller and C.R. Le Sueur, this article, third program (ROTLEVD).
[4] J. Tennyson, S. Miller and C.R. Le Sueur, this article, fourth program (DIPOLE).