Applications of Theoretical Methods in Vibrational Spectroscopy - Quantum/Classical Mixed Approach

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.

Sommario

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.

Dettagli sul prodotto

• Autori: Shoichi Yamaguchi
• Editore: Springer, Berlin
• Lingue: Inglese
• Formato: Copertina rigida
• Pubblicazione: 08.08.2025
• EAN: 9789819646272
• ISBN: 978-981-9646-27-2
• Pagine: 230
• Illustrazioni: XVI, 230 p. 77 illus., 69 illus. in color.
• Serie: Lecture Notes in Chemistry
• Categorie: Scienze naturali, medicina, informatica, tecnica > Chimica > Chimica fisica; Atom- und Molekularphysik, Materialwissenschaft, Quanten- und theoretische Chemie, Chemoinformatik, spectroscopy, Surfaces, Interfaces and Thin Film, Theoretical Chemistry, Computational Chemistry, Atomic, Molecular and Chemical Physics, Molecular Spectroscopy, Molecular Dynamics Simulation, IR absorption and Raman scattering, molecules in liquid and solid phases, sum frequency generation, theoretical vibrational spectroscopy, quantum/classical mixed approach