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Vibrational Dynamics Of Molecules


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Table of Contents

Collocation Methods (Tucker Carrington); Vibrational Configuration Interaction Theory (Benjamin Schroeder and Guntram Rauhut); Vibrational Coupled Cluster and Response Theory (Ove Christensen); Tensor Decompositions for Vibrational Spectroscopy (Markus Reiher and Alberto Baiardi); The Code MULTIMODE and Applications to Strong Hydrogen Bonded Systems (Joel Bowman); Spectra from MCTDH and Applications (Hans Dieter Meyer and Oriol Vendrell); Diffusion Monte Carlo Approach to Vibrational Spectroscopy (Anne McCoy); Application of Molecular Vibrations to Astrochemistry (Tim Lee and Ryan Fortenberry); Semiclassical Vibrational Dynamics for Molecular and Supra-Molecular Systems (Michele Ceotto and Riccardo Conte); Rigorous Description of Large Amplitude Motion (Ad van der Avoird); Spectra of Large Molecules from Direct Dynamics (Marie-Pierre Gaigeot); Strong Vibrational Coupling to Light, e.g., Polaritons (Raphael Ribeiro and Joel Yuen-Zhou); Virtual Computational Spectroscopy in a Graphically Driven Context (Vincen Barone);

About the Author

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((3)P), 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.

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