Ab initio molecular orbital theory: a tool for THz spectroscopic investigation

Abstract

Terahertz spectroscopy, which investigates the electromagnetic spectrum of samples between 0.1 and 10 THz, allows not only for exploration of molecular structures but also of molecular dynamics. One difficulty in performing THz spectroscopy is that the data can be noisy and difficult to interpret. Ab initio molecular modelling has recently become more and more useful in the prediction of, for example, molecular structures, dynamic states and isomeric forms. Since the structure of biomolecules is closely related to their functionality there are broad ranging applications in biomedicine, for example in DNA sensing. An a priori knowledge of the expected THz spectra allows for improved experimentation. There is a growing and recognised need for THz spectroscopic databases to be created and made available along with classifiers that are able to effectively detect a specific substance. We show, for a specific example, the 9-cis and all-trans retinal isomers, how ab initio molecular orbital calculations and quantum chemical modelling programs, such as Gamess, can aid in this endeavour.