August 13 ,2021
New Papers/Books

AYukihiro Ozaki, Krzysztof Beć, Yusuke Morisawa, Shigeki Yamamoto, Ichiro Tanabe, Christian W. Huck, and Thomas Hofer published a review on quantum chemical approach in molecular spectroscopy in Chem. Soc. Rev.

“Professor Ozaki currently holds the top spot for most publications of any single author in Applied Spectroscopy with 139! Those 139 papers in Applied Spectroscopy have been cited 4,452 times as of August 2021”.

DOI: 1039/d0cs01602k,
TITLE: Recent advances in quantum chemical approach in molecular spectroscopy of the condensed phase

This review is concerned with 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 VSCF method and combination of periodic harmonic calculations with anharmonic corrections based on finite models, grid-based techniques like Numerov approach, Cartesian coordinate tensor transfer (CCT) method, Symmetry-Adapted Cluster Configuration-Interaction (SAC-CI) method, and ZINDO (Semi-empirical calculations at Zerner’s Intermediate Neglect of Differential Overlap) method. 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.

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