Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase

Yukihiro Ozaki; Krzysztof B Beć; Yusuke Morisawa; Shigeki Yamamoto; Ichiro Tanabe; Christian W Huck; Thomas S Hofer

doi:10.1039/d0cs01602k

Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase

Chem Soc Rev. 2021 Oct 4;50(19):10917-10954. doi: 10.1039/d0cs01602k.

Authors

Yukihiro Ozaki^{1

2}, Krzysztof B Beć³, Yusuke Morisawa⁴, Shigeki Yamamoto⁵, Ichiro Tanabe⁶, Christian W Huck³, Thomas S Hofer⁷

Affiliations

¹ School of Biological and Environmental Sciences, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan. yukiz89016@gmail.com.
² Toyota Physical and Chemical Research Institute, Yokomichi, Nagakute, Aichi 480-1192, Japan.
³ Institute of Analytical Chemistry and Radiochemistry, University of Innsbruck, Innrain 80/82, 6020 Innsbruck, Austria.
⁴ Department of Chemistry, School of Science and Engineering, Kindai University, Kowakae, Higashi-Osaka, Osaka 577-8502, Japan.
⁵ Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
⁶ Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
⁷ Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, A6020 Innsbruck, Austria.

PMID: 34382961
DOI: 10.1039/d0cs01602k

Abstract

The purpose of this review is to demonstrate advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase. Molecular spectroscopy, particularly vibrational spectroscopy and electronic spectroscopy, has been used extensively for a wide range of areas of chemical sciences and materials science as well as nano- and biosciences because it provides valuable information about structure, functions, and reactions of molecules. In the meantime, quantum chemical approaches play crucial roles in the spectral analysis. They also yield important knowledge about molecular and electronic structures as well as electronic transitions. The combination of spectroscopic approaches and quantum chemical calculations is a powerful tool for science, in general. Thus, our article, which treats various spectroscopy and quantum chemical approaches, should have strong implications in the wider scientific community. This review covers a wide area of molecular spectroscopy from far-ultraviolet (FUV, 120-200 nm) to far-infrared (FIR, 400-10 cm^-1)/terahertz and Raman spectroscopy. As quantum chemical approaches, we introduce several anharmonic approaches such as vibrational self-consistent field (VSCF) and the combination of periodic harmonic calculations with anharmonic corrections based on finite models, grid-based techniques like the Numerov approach, the Cartesian coordinate tensor transfer (CCT) method, Symmetry-Adapted Cluster Configuration-Interaction (SAC-CI), and the ZINDO (Semi-empirical calculations at Zerner's Intermediate Neglect of Differential Overlap). One can use anharmonic approaches and grid-based approaches for both infrared (IR) and near-infrared (NIR) spectroscopy, while CCT methods are employed for Raman, Raman optical activity (ROA), FIR/terahertz and low-frequency Raman spectroscopy. Therefore, this review overviews cross relations between molecular spectroscopy and quantum chemical approaches, and provides various kinds of close-reality advanced spectral simulation for condensed phases.

Publication types

Review