Semiclassical Nonadiabatic Molecular Dynamics
Theory and Simulation with and without Classical Trajectories
Buch in deiner Nähe kaufen
Beschreibung
This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demonstrating interesting conical and intersystem-driven photochemical processes in complex systems targeting on large-scale ab initio direct nonadiabatic molecular dynamics. It also includes two chapters dealing with time-independent and time-dependent nonadiabatic molecular dynamics and clarifies the underline principle of Born–Oppenheimer approximation associated with coherence/decoherence quantum effects that have a wide range of applications in photochemistry and photophysics. This book is interesting and useful to a wide readership in the various fields of basic quantum chemistry and physics associated with large-scale excited-state simulation of nonadiabatic molecular dynamics and spectroscopy.
This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demonstrating interesting conical and intersystem-driven photochemical processes in complex systems targeting on large-scale ab initio direct nonadiabatic molecular dynamics. It also includes two chapters dealing with time-independent and time-dependent nonadiabatic molecular dynamics and clarifies the underline principle of Born–Oppenheimer approximation associated with coherence/decoherence quantum effects that have a wide range of applications in photochemistry and photophysics. This book is interesting and useful to a wide readership in the various fields of basic quantum chemistry and physics associated with large-scale excited-state simulation of nonadiabatic molecular dynamics and spectroscopy.
Provides a comprehensive description of semiclassical methods starting from Stokes phenomenon in mathematics Addresses both the simple and accurate nonadiabatic molecular dynamics with and without classical trajectories Simulates conical-intersection and intersystem-crossing-driven photochemical processes in the complex molecular system
Autor*in
Chaoyuan Zhu
Themen in »Semiclassical Nonadiabatic Molecular Dynamics«
Nonadiabatic Molecular Dynamics Semiclassical methods Born-Oppenheimer Approximation Photochemistry Conical Intersections Intersystem Crossings Potential Energy Surfaces Electronically Excited States Classical Trajectories Large-system molecular dynamics Molecular dynamics simulation Molecular dynamics and spectroscopy