Theory and Methods of Calculation of Molecular Spectra

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.