Spectroscopy and Computation of Hydrogen-Bonded Systems

Spectroscopy and Computation of Hydrogen-Bonded Systems Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include:

• Quantum-mechanical treatments of tunneling-mediated pathways and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems
• Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses
• Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations
• Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength
• Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.

*Professor Marek J. Wójcik received his PhD and habilitation from Jagiellonian University, Poland. His important contributions include quantum-mechanical models for spectra of hydrogen-bonded systems, theoretical modeling of vibrational spectra of water, aqueous ionic solutions and ices, theoretical studies of multidimensional proton tunneling, Car-Parrinello and Born-Oppenheimer simulations of spectra of hydrogen-bonded crystals. **Professor Yukihiro Ozaki received his PhD in 1978 from Osaka University, Japan. He is Professor Emeritus and University Fellow of Kwansei Gakuin University. He has guest professor or scientist positions at Peking University, Kobe University, Riken, and Toyota Physical and Chemical Research Institute. He has been involved in studies of a wide range of molecular spectroscopy, covering from far-ultraviolet to far-infrared/Terahertz spectroscopy and Raman spectroscopy.*