Related Experiment Video
Updated: May 12, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Calculation of electron transfer rates using mixed quantum classical approaches: nonadiabatic limit and beyond
Weiwei Xie1, Shuming Bai, Lili Zhu
1Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
Abstract:
We investigate the applicability of the Ehrenfest and surface hopping methods to calculate electron transfer rates using the spin-boson model with different parameters. Rate constants are obtained from short time dynamics performed in both the diabatic and adiabatic basis sets. Numerical results and theoretical analysis show that these two methods can be reasonably accurate in the nonadiabatic limit, by staying close to an approximate Fermi's golden rule. Beyond the nonadiabatic limit, the calculated mixed quantum classical rates are compared with numerical exact results, and similar accuracy was found as in the nonadiabatic limit. The relation between the current finding and recent studies using the surface hopping method based on long time dynamics is also discussed. It is found that the short time dynamics could be more accurate in calculating rate constants using the mixed quantum classical methods.
More Related Videos
08:22Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Related Concept Videos
Reaction Mechanisms: Rate-limiting Step Approximation
Reaction Mechanisms: The Steady-State Approximation
Determination of Michaelis Constant and Maximum Elimination Rate
These parameters can be estimated by analyzing plasma concentration data post-drug administration. A notable example of this application is phenytoin, a drug with capacity-limited kinetics. It's recommended that phenytoin should be administered at two...
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...
Multi-Step Reactions
Debye–Huckel–Onsager Conductance Equation