Advances in Molecular Spectroscopy in Condensed Phase and Quantum Chemistry

Abstract

In recent years molecular spectroscopy of condensed phase has made remarkable progress partly due to the advances in its instrumentation and partly due to the development of quantum chemistry. This review paper aims at outlining how quantum chemistry has contributed to the progress in molecular spectroscop for the last 15 years or so. This review covers a wide range of molecular spectroscopy from far-ultraviolet to far-infrared/terahertz spectroscopy and Raman spectroscopy. Thus, the recent development of both electronic spectroscopy and vibrational spectroscopy are involved in this review. This review puts some particular emphasis on anharmonic calculations and Cartesian coordinte tensor transfer (CCT) method. The latter is useful for calculating vibrational spectra of large molecules such as proteins and polymers with intemolecular interactions. In this review infrared spectroscopy and near-infrared spectroscopy offer good examples for demonstrating the usefulness of anharmoc calculations. Far-infrared/terafertz/low-frequency Raman spectroscopy and Raman optical activity provide interesting examples of application of CCT method.