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Applications of theoretical methods in vibrational spectroscopyquantum/classical mixed approach /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Applications of theoretical methods in vibrational spectroscopyby Shoichi Yamaguchi.
Reminder of title:	quantum/classical mixed approach /
Author:	Yamaguchi, Shoichi.
Published:	Singapore :Springer Nature Singapore :2025.
Description:	xvi, 232 p. :ill., digital ;24 cm.
Contained By:	Springer Nature eBook
Subject:	Theoretical Chemistry.
Online resource:	https://doi.org/10.1007/978-981-96-4628-9
ISBN:	9789819646289$q(electronic bk.)

Applications of theoretical methods in vibrational spectroscopyquantum/classical mixed approach /
Yamaguchi, Shoichi.

Applications of theoretical methods in vibrational spectroscopyquantum/classical mixed approach /[electronic resource] :by Shoichi Yamaguchi. - Singapore :Springer Nature Singapore :2025. - xvi, 232 p. :ill., digital ;24 cm. - Lecture notes in chemistry,v. 1142192-6603 ;. - Lecture notes in chemistry ;v.78..

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.

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.

ISBN: 9789819646289$q(electronic bk.)

Standard No.: 10.1007/978-981-96-4628-9doiSubjects--Topical Terms:

915035
Theoretical Chemistry.

LC Class. No.: QC454.V5

Dewey Class. No.: 539.6

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520 $a 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.
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