Methods and algorithms for making calculations in the theory of the vibrational spectra of molecules
Abstract
Methods for carrying out computer calculations of the vibrations of molecules are discussed. Algorithms making it possible to obtain highly accurate (to a harmonic approximation) computer solutions to problems encountered in the theory of molecular vibrations are presented. The calculations are used in plotting theoretical spectral curves of infrared absorption and Raman scattering. FORTRAN programs are included in their entirety.
- Publication:
-
Moscow Izdatel Nauka
- Pub Date:
- 1981
- Bibcode:
- 1981MoIzN....S....G
- Keywords:
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- Computer Techniques;
- Molecular Oscillations;
- Molecular Spectroscopy;
- Polyatomic Molecules;
- Vibrational Spectra;
- Computer Programs;
- Harmonic Oscillation;
- Infrared Absorption;
- Infrared Spectra;
- Kinematic Equations;
- Molecular Energy Levels;
- Molecular Interactions;
- Polymers;
- Raman Spectra;
- Atomic and Molecular Physics