This book provides unique introduction for experimentalists to theoretically calculate vibrational (IR, Raman, SFG) spectra of molecules in liquid and solid phases. Vibrational spectroscopy is the most popular and valuable tool for scientists to obtain physicochemical insight into complex molecular systems. Although standard softwares of quantum chemistry calculations routinely provide predictions of spectra, this book describes dynamic aspects and spectroscopic accuracy enough to compare our experimental data directly to computations, that lack in the softwares. The quantum/classical mixed approach presented in this book allows researchers including graduate students of chemistry and physics to extract microscopic information of structure and dynamics from their vibrational spectroscopic experimental data with no help from theoreticians.

Enables experimentalists to theoretically calculate vibrational spectra of complex molecular systems Allows direct and rigorous comparison between experimental and theoretical data Provides basic physics for graduate students of chemistry

Autorentext

Shoichi Yamaguchi was born in Yokohama, Japan, in 1968. He received his B.S. and M.S. degrees from the Department of Physics, the University of Tokyo, in 1990 and 1992, respectively. He worked as a research associate in Kanagawa Academy of Science and Technology from 1992 until 1995 and in the Department of Basic Science, the University of Tokyo, from 1995 to 1997. In 1998, he joined Mitsubishi Chemical Co. as a senior researcher and received his Ph.D. degree from the Department of Chemistry, the University of Tokyo. He worked in Molecular Spectroscopy Laboratory, RIKEN, as a senior research scientist from 2002 until 2014. Now he is a professor in the Department of Applied Chemistry, Saitama University. His fields of current interests include nonlinear spectroscopy, surfaces and interfaces, ultrafast and coherent phenomena, and biological molecular structure.

Inhalt

Basic physics for vibrational spectroscopy: electromagnetism.- Basic physics for vibrational spectroscopy: quantum mechanics.- Quantum/classical mixed approach: construction of vibrational Hamiltonian.- Quantum/classical mixed approach: computation of vibrational spectra.