Semiquantum Expressions for Electronically Nonadiabatic Electron Ejection Rates
نویسندگان
چکیده
منابع مشابه
Semiquantum Expressions for Electronically Nonadiabatic Electron Ejection Rates
Molecular anions that possess excess internal vibrational and/or rotational energy can eject their “extra” electron through a radiationless transition event involving non-Born-Oppenheimer coupling. In such processes, there is an interplay between the nuclear motions (i.e., vibrations and rotations) and the electronic motions that allows energy to be transferred from the former to the latter and...
متن کاملThe computation of electron transfer rates: The nonadiabatic instanton solution
A computational theory for determining electron transfer rate constants is formulated based on an instanton expression for the quantum rate and the self-consistent solution of the imaginary time nonadiabatic steepest descent approximation. The theory obtains the correct asymptotic behavior for the electron transfer rate constant in the nonadiabatic and adiabatic cases, and it smoothly bridges b...
متن کاملSemiclassical initial value representation for electronically nonadiabatic molecular dynamics
The semiclassical initial value representation ~SC-IVR!, which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic ~i.e., multisurface! processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 32...
متن کاملDerivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
This paper presents a derivation of rate expressions for nonadiabatic proton-coupled electron transfer ~PCET! reactions in solution. The derivation is based on a multistate continuum theory in which the solvent is described by a dielectric continuum, the solute is represented by a multistate valence bond model, and the transferring proton~s! are treated quantum mechanically. In this formulation...
متن کاملElectronically nonadiabatic dynamics via semiclassical initial value methods.
In the late 1970s Meyer and Miller (MM) [J. Chem. Phys. 1979, 70, 3214.] 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 by treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamic...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1998
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp981663u