Zi-Fan Zhu, Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan
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引用次数: 0
Abstract
Understanding the effects of vibrations in electron transfer (ET) dynamics and optical spectroscopies is essential to precisely interpret the role of decoherence, especially for systems embedded in solvents. In this work, we study the correlated Duschinsky and solvent effects on ET and spectroscopy. Exploited is a novel extended dissipaton-equation-of-motion approach, which is an exact and non-Markovian, non-perturbative method for quadratic system-bath couplings. The unified bath description, in terms of multiple Brownian oscillators (BOs), comprises the solvent modes and also intramolecular vibrations. Both ET dynamics and spectroscopy show the complex interplay among linear displacements, frequency shifts, Duschinsky rotations, and solvent-induced BO-mode correlations. The reduced ET system density operator evolution is further analyzed in the context of the Bloch sphere representation, which is basis-set independent due to its geometric nature.
期刊介绍：
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
Topical coverage includes:
Theoretical Methods and Algorithms
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Liquids, Glasses, and Crystals
Surfaces, Interfaces, and Materials
Polymers and Soft Matter
Biological Molecules and Networks.
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