# Inelastic Charge Transfer Dynamics in Donor-Bridge-Acceptor Systems Using Optimal Modes

@article{Yang2016InelasticCT,
title={Inelastic Charge Transfer Dynamics in Donor-Bridge-Acceptor Systems Using Optimal Modes},
author={Xummo Yang and Eric R. Bittner},
journal={arXiv: Materials Science},
year={2016}
}
• Published 20 December 2016
• Physics, Chemistry
• arXiv: Materials Science
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition. Our approach concentrates the coupling between the electronic and nuclear degrees of freedom into a small number of reduced harmonic modes that can be written as linear combinations of the vibrational normal modes of the molecular system about a given…
2 Citations

## Figures and Tables from this paper

### Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm.

• Physics, Chemistry
Journal of chemical theory and computation
• 2020
FrozeNM is considered as a useful tool that can be broadly used to underpin the role of vibrational motion in a studied process and to formulate reduced models that describe essential physical phenomena.

### Freezing molecules with light: How long can one maintain a non-equilibrium molecular geometry by strong light-matter coupling?

• Physics
• 2021
molecular geometry by strong light-matter coupling? Eric R. Bittner, a) Ravyn A. Malatesta, Gabrielle D. Olinger, and Carlos Silva-Acuña 4 Department of Chemistry, University of Houston, Houston, TX

## References

SHOWING 1-10 OF 48 REFERENCES

### Intramolecular charge- and energy-transfer rates with reduced modes: comparison to Marcus theory for donor-bridge-acceptor systems.

• Physics
The journal of physical chemistry. A
• 2014
We present a new, fully ab initio approach for computing intramolecular charge- and energy-transfer rates. Using a time-convolutionless master equation approach and parametrizing using couplings

### Computing intramolecular charge and energy transfer rates using optimal modes.

• Physics
The Journal of chemical physics
• 2015
It is proposed that the electronic transition process can be broken into two steps, in the agreement of Born-Oppenheimer approximation: a fast excitation transfer occurs, facilitated by the "primary Lanczos mode," followed by slow nuclear relaxation on the final electronic diabatic surface.

### Identifying electron transfer coordinates in donor-bridge-acceptor systems using mode projection analysis

• Chemistry, Physics
Nature communications
• 2017
An analysis of the vibrational modes that couple and drive the state-to-state electronic transfer branching ratios in a model donor-bridge-acceptor system consisting of a phenothiazine-based donor linked to a naphthalene-monoimide acceptor via a platinum-acetylide bridging unit suggests that IR excitation of the acetylene modes preferentially enhances charge-recombination transition relative to charge-separation.

### The initial and final states of electron and energy transfer processes: diabatization as motivated by system-solvent interactions.

• Chemistry, Physics
The Journal of chemical physics
• 2009
It is shown that Boys localization is appropriate for describing electron transfer while ER describes both electron and energy transfer, and two new schemes for obtaining diabatic states are derived from ab initio calculations of the isolated system in the absence of solvent.

### On the mechanism of vibrational control of light-induced charge transfer in donor-bridge-acceptor assemblies.

• Chemistry, Physics
Nature chemistry
• 2015
The experiments reveal a complex combination of vibronic mechanisms responsible for the observed changes in electron transfer rates and pathways, and raise new fundamental questions about the function of vibrational processes immediately following charge transfer photoexcitation.

### Exciton dissociation at donor-acceptor polymer heterojunctions: quantum nonadiabatic dynamics and effective-mode analysis.

• Physics, Chemistry
The Journal of chemical physics
• 2007
The quantum-dynamical mechanism of photoinduced subpicosecond exciton dissociation and the concomitant formation of a charge-separated state at a semiconducting polymer heterojunction is elucidated using a novel effective mode representation, which highlights the role of the low-frequency modes in the nonadiabatic dynamics.

### Energy and charge-transfer dynamics using projected modes.

• Physics
The Journal of chemical physics
• 2009
A class of unitary transformations that separate the normal modes into several groups allows one to develop new approximation schemes and applies one of such schemes to study electronic relaxation at a semiconducting polymer interface.

### Predicting accurate electronic excitation transfer rates via marcus theory with Boys or Edmiston-Ruedenberg localized diabatization.

• Chemistry
The journal of physical chemistry. A
• 2010
It is shown that relative and absolute rates of electronic excitation transfer may be computed successfully and the power of using localized diabatization methods as a tool for modeling nonequilibrium processes is highlighted.

### Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken-Hush and block diagonalization methods

• Chemistry
• 1997
Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory.

### Electronic Coherence, Vibrational Coherence, and Solvent Degrees of Freedom in the Femtosecond Spectroscopy of Mixed-Valence Metal Dimers in H2O and D2O

• Chemistry, Physics
• 1995
We report the first <20-fs time-resolved pump-probe study on photoinduced intramolecular electron transfer in aqueous solution. The metal-metal, charge-transfer (MMCT) absorption bands of the