Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods
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Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods
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Author :
language : en
Publisher:
Release Date : 2008
Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
In the late 1970's Meyer and Miller (MM) [J. Chem. Phys. 70, 3214 (1979)] presented a classical Hamiltonian corresponding to a finite set of electronic states of a molecular system (i.e., the various potential energy surfaces and their couplings), so that classical trajectory simulations could be carried out treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamical framework (i.e., by classical mechanics), thereby describing non-adiabatic dynamics in a more unified manner. Much later Stock and Thoss (ST) [Phys. Rev. Lett. 78, 578 (1997)] showed that the MM model is actually not a 'model', but rather a 'representation' of the nuclear-electronic system; i.e., were the MMST nuclear-electronic Hamiltonian taken as a Hamiltonian operator and used in the Schroedinger equation, the exact (quantum) nuclear-electronic dynamics would be obtained. In recent years various initial value representations (IVRs) of semiclassical (SC) theory have been used with the MMST Hamiltonian to describe electronically non-adiabatic processes. Of special interest is the fact that though the classical trajectories generated by the MMST Hamiltonian (and which are the 'input' for an SC-IVR treatment) are 'Ehrenfest trajectories', when they are used within the SC-IVR framework the nuclear motion emerges from regions of non-adiabaticity on one potential energy surface (PES) or another, and not on an average PES as in the traditional Ehrenfest model. Examples are presented to illustrate and (hopefully) illuminate this behavior.
Semiclassical Sc Description Of Electronically Non Adiabaticdynamics Via The Initial Value Representation Ivr
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Author :
language : en
Publisher:
Release Date : 2007
Semiclassical Sc Description Of Electronically Non Adiabaticdynamics Via The Initial Value Representation Ivr written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
The initial value representation (IVR) of semiclassical (SC) theory is used in conjunction with the Meyer-Miller/Stock-Thoss description of electronic degrees of freedom in order to treat electronically non-adiabatic processes. It is emphasized that the classical equations of motion for the nuclear and electronic degrees of freedom that emerge in this description are precisely the Ehrenfest equations of motion (the force on the nuclei is the force averaged over the electronic wavefunction), but that the trajectories given by these equations of motion do not have the usual shortcomings of the traditional Ehrenfest model when they are used within the SC-IVR framework. For example, in the traditional Ehrenfest model (a mixed quantum-classical approach) the nuclear motion emerges from a non-adiabatic encounter on an average potential energy surface (a weighted average according to the population in the various electronic states), while the SC-IVR describes the correct correlation between electronic and nuclear dynamics, i.e., the nuclear motion is on one potential energy surface or the other depending on the electronic state. Calculations using forward-backward versions of SC-IVR theory (FB-IVR) are presented to illustrate this behavior. An even more approximate version of the SC-IVR, the linearized approximation (LSC-IVR), is slightly better than the traditional Ehrenfest model, but since it cannot describe quantum coherence effects, the LSC-IVR is also not able to describe the correct correlation between nuclear and electronic dynamics.
Semiclassical Initial Value Methods For Dynamics
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Author : Andrew Richard Walton
language : en
Publisher:
Release Date : 1995
Semiclassical Initial Value Methods For Dynamics written by Andrew Richard Walton and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Reviews In Computational Chemistry Volume 27
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2010-09-23
Reviews In Computational Chemistry Volume 27 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-09-23 with Science categories.
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Introduction To Nonadiabatic Dynamics
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Author : Nakamura Hiroki
language : en
Publisher: World Scientific
Release Date : 2019-09-26
Introduction To Nonadiabatic Dynamics written by Nakamura Hiroki and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-26 with Science categories.
Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Conical Intersections Electronic Structure Dynamics Spectroscopy
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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2004-07-14
Conical Intersections Electronic Structure Dynamics Spectroscopy written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-07-14 with Science categories.
It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections in the fields of molecular spectroscopy and laser control of chemical reaction dynamics.This book has been selected for coverage in:• CC / Physical, Chemical & Earth Sciences• Chemistry Citation Index(tm)• Index to Scientific Book Contents® (ISBC)
Semiclassical Nonadiabatic Molecular Dynamics
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Author : Chaoyuan Zhu
language : en
Publisher: Springer Nature
Release Date :
Semiclassical Nonadiabatic Molecular Dynamics written by Chaoyuan Zhu and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
Chemical Theory Beyond The Born Oppenheimer Paradigm Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions
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Author : Kazuo Takatsuka
language : en
Publisher: World Scientific
Release Date : 2014-12-09
Chemical Theory Beyond The Born Oppenheimer Paradigm Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions written by Kazuo Takatsuka and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-12-09 with Science categories.
This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei.The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet.Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on.
Molecular Dynamics Simulation
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Author : Giovanni Ciccotti
language : en
Publisher: MDPI
Release Date : 2018-10-08
Molecular Dynamics Simulation written by Giovanni Ciccotti and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-08 with Electronic book categories.
Printed Edition of the Special Issue Published in Entropy
Nonadiabatic Transition
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Author : Hiroki Nakamura
language : en
Publisher: World Scientific
Release Date : 2012
Nonadiabatic Transition written by Hiroki Nakamura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
An exploration of the concepts, basic theories and applications of nonadiabatic transition. Nonadiabatic transition is a multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology.