Theory and methods of calculation of molecular spectra
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Bibliographic Information
Theory and methods of calculation of molecular spectra
Wiley, c1988
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Translated from Russian
Includes bibliographies and index
Description and Table of Contents
Description
In recent years there has been a sharp increase in the potential value of molecular spectroscopy as a method for investigating the structure and properties of polyatomic molecules, molecular associates, polymers, crystals, and so on. This is largely due to the improved efficiency and accuracy of techniques, and to the advance in theory and computational algorithms used for calculation. This book is a discussion of the theory and methods of calculation suitable for computer solution of electronic, electronic-vibrational and vibrational spectra of large molecules. New problems are examined and special attention is paid to inverse spectral problems and the calculation of molecular integrals. Many worked examples are included. The work should be of interest to physicists specializing in chemical physics, molecular physics and quantum optics, physical chemists, spectroscopists and molecular biologists.
Table of Contents
- General problems of methodology of spectrum analysis of complex molecules and the theory development trends
- general principles of calculating the electron and vibration energy levels in polyatomic molecules
- general solution of the polyelectronic problem
- the symmetrics of molecular orbitals and normal co-ordinates
- separation of motions of nuclei of polyatomic molecules
- equations for vibrations
- solving the vibrational problem in the harmonic approximation, its properties and related questions
- the potential functions of a polyatomic molecule and its properties
- theory of intensity in the infrared spectra of polyatomic molecules
- characteristical vibrations of polyatomic molecules
- solutions of inverse spectral problems
- methods of calculation of vibronic spectra of polyatomic molecules
- theory of intensities in the Raman spectra of polyatomic molecules. (Part contents).
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