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.
| Autorius: | Chaoyuan Zhu |
| Serija: | Challenges and Advances in Computational Chemistry and Physics |
| Leidėjas: | Springer Nature Singapore |
| Išleidimo metai: | 2024 |
| Knygos puslapių skaičius: | 288 |
| ISBN-10: | 9819742951 |
| ISBN-13: | 9789819742950 |
| Formatas: | Knyga kietu viršeliu |
| Kalba: | Anglų |
| Žanras: | Spectrum analysis, spectrochemistry, mass spectrometry |
Parašykite atsiliepimą apie „Semiclassical Nonadiabatic Molecular Dynamics: Theory and Simulation with and without Classical Trajectories“
