ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A Fortran-77 computer program has been written which calculates the rotation-torsion profile of a vibronic transition using an asymmetric top/free internal rotor Hamiltonian. The program is applicable to any molecule that is composed of a frame portion of C2v symmetry a free rotor portion of C3v symmetry. Rotation-torsion bands of A-, B-, and C-type contours may be calculated within an assumed Boltzmann distribution of rotation-torsion level populations or within a specified non-Boltzmann distribution of torsional level populations.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050506
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