DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
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Abstract
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. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ...
Title of program: SPECTRA
Catalogue Id: ABLA_v3_0 [ADTG]
Nature of problem
SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. Absolute intensities can be calculated if the necessary data to calculate the partition function is supplied.
Versions of this program held in the CPC repository in Mendeley Data
abla_v1_0; SPECTRA; 10.1016/0010-4655(89)90074-X
abla_v2_0; SPECTRA; 10.1016/0010-4655(93)90048-H
abla_v3_0; SPECTRA; 10.1016/j.cpc.2003.10.003
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-11-11
