The Interplay Between Experimental Spectroscopy, Theoretical, and Computational Quantum Chemistry

Abstract

Advances in technology led to development of sophisticated experimental techniques for studying new chemical systems and processes on the molecular levels. Such experimental observations required advanced computational and theorical studies to enable observations and analysis of the data. This led to evolution of new theoretical models and computational methods that have been proven valuable in aiding experimental detection and interpretation of results. Collaborative research between theorists and experimentalists became essential in the various areas chemistry, such as identification and determination of properties of new important hydrogen-bonded and chemically-bonded chemical species. These molecular systems are of importance in the atmospheric chemistry, development of new materials from large clusters, drug design, reactions and interactions in biological systems. This mini review provides examples of the author’s theoretical work for two different types of new chemical systems, in collaboration with experimental spectroscopists. These selected studies will be used to emphasis importance of the interplay between theory, computational chemistry, and high-resolution molecular spectroscopy in gas phase.