Electronic Structure and Transition in the Far-Ultraviolet Region

Abstract

This chapter overviews the investigations by using the attenuated total reflection far-ultraviolet (ATR-FUV) spectroscopy. These studies elucidate the electronic structure and electronic transition of molecules in the FUV region. The target molecules or systems include n- and branched alkanes, alcohols, ketones, amides, and nylons in the liquid or solid phase. The reliable and consistent assignments were performed with the help of quantum chemical calculation protocols, namely, time-dependent density functional theory (TD-DFT) and symmetry-adapted cluster–configuration interaction (SAC-CI) calculations. The typical features in the FUV region of n- and branched alkanes, ketones, amides, and nylons were interpreted in detail. The confined Rydberg transitions were clearly probed in the studies of alkanes and ketones. The intermolecular interaction via hydrogen bonding and the polarization of the surroundings in the liquid or solid phase was analyzed for amides and nylons using the present spectroscopy.