Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Sample Chapter(s)
Preface
Chapter 1: Vibrational Configuration Interaction Theory
Contents:
- Vibrational Configuration Interaction Theory (Benjamin Schröder and Guntram Rauhut)
- Vibrational Coupled Cluster Theory (Ove Christiansen)
- Tensor Network States for Vibrational Spectroscopy (Nina Glaser, Alberto Baiardi, and Markus Reiher)
- Diffusion Monte Carlo Approaches for Studying Large Amplitude Vibrational Motions in Molecules and Clusters (Jacob M Finney, Ryan J DiRisio, and Anne B McCoy)
- Collocation Methods for Computing Vibrational Spectra (Tucker Carrington)
- Vibration-Rotation-Tunneling Levels and Spectra of Van der Waals Molecules (Ad van der Avoird)
- Vibrational and Rovibrational Spectroscopy Applied to Astrochemistry (Ryan C Fortenberry and Timothy J Lee)
- MULTIMODE, the n-Mode Representation of the Potential and Illustrations to IR Spectra of Glycine and Two Protonated Water Clusters (Qi Yu, Chen Qu, Paul L Houston, Riccardo Conte, Apurba Nandi, and Joel M Bowman)
- Vibrational Spectra of Flexible Systems using the MCTDH Approach (H-D Meyer, M Schröder and O Vendrell)
- Semiclassical Vibrational Dynamics for Molecular and Supra-Molecular Systems (Riccardo Conte and Michele Ceotto)
- Direct Dynamics for Vibrational Spectroscopy: From Large Molecules in the Gas Phase to the Condensed Phase (Sana Bougueroua, Vladimir Chantitch, Wanlin Chen, Simone Pezzotti, and Marie-Pierre Gaigeot)
- Introduction to Vibropolaritons: Spectroscopy, Relaxation and Chemical Reactions (Raphael F Ribeiro and Joel Yuen-Zhou)
Readership: This book is a useful reference for theoretical chemists, spectroscopists, chemical physicists and software developers working in the field of vibrational molecular chemistry. It may also be of interest to undergraduate and graduate students, as well as lecturers, involved in courses related to Theoretical/Computational/Quantum Chemistry.
"The book is distinguished by bringing together nearly all the leaders of the field of computational vibrational dynamics with detailed descriptions of the methods they have developed. This book is a must for any university or institution undertaking theoretical or experimental research in chemical physics and related fields such as astrochemistry and optics." [Read Full Review]
Prof Sir David Clary
University of Oxford
Dr Joel M Bowman is the Samuel Candler Dobbs Professor of Theoretical Chemistry at Emory University, USA, where he held the Department Chair position twice (1990–1993, 2003–2006). He is an elected Fellow of the American Physical Society (since 1990), American Association for the Advancement of Science (since 2005), and International Academy of Quantum Molecular Science (since 2013). He is a recipient of the Alexander von Humboldt Research Award in 2018 and the Dudley Herschbach Prize for Theoretical Chemistry in 2013. He is the author of more than 500 publications, and has a h-index of 83 as of 2021. He is Editor of Spectrochimica Acta A and a member of the Editorial Boards of Chemical Physics, Advances in Physical Chemistry and the International Journal of Quantum Chemistry. He holds a PhD in Chemistry from the California Institute of Technology, USA.
Dr Bowman is widely considered as one of the founding fathers of theoretical reaction dynamics. He has made significant contributions in the theory and computation of many aspects of chemical reaction dynamics and molecular vibrations. Notable among these were the development of ab initio potential energy surfaces in high dimensionality using permutationally invariant fitting bases. Examples include the reactions X + CH₄ → HX + CH₃, X = H, O(³P), F, Cl and intersystem crossing in O + C₂H₄. Potentials for H₅+, CH₅+, H₅O₂+, etc., have led to the most rigorous analyses of this complex cations. The approach has also resulted in the most accurate ab initio potential and dipole moment for water, built from 1, 2, 3-body high-level electronic energies and precisely fit. In addition, he developed the vibrational self-consistent field and virtual state CI approaches to coupled molecular vibrations. Subsequently the efficient and accurate n-mode representation of the potential was developed and incorporated into the code MULTIMODE. This code has been used in many applications ranging from the rovibrational spectroscopy of polyatomic molecules to the vibrational dynamics of molecular clusters, including water clusters and hydrated ions. He also discovered roaming dynamics, and developed powerful methods to combine aspects of transition state theory with reduced dimensionality quantum scattering treatment of reaction dynamics, among which J-shifting has been widely used.
