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Nonadiabatic dynamics-nuclear motion evolving on multiple potential energy surfaces-has captivated the interest of chemists for decades. Exciting advances in experimentation and theory have combined to greatly enhance our understanding of the rates and pathways of nonadiabatic chemical transformations. Nevertheless, there is a growing urgency for further development of theories that are practical and yet capable of reliable predictions, driven by fields such as solar energy, interstellar and atmospheric chemistry, photochemistry, vision, single molecule electronics, radiation damage, and many more. This Perspective examines the most significant theoretical and computational obstacles to achieving this goal, and suggests some possible strategies that may prove fruitful. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757762]
Keyword:
QUANTUM-CLASSICAL DYNAMICS
MOLECULAR-DYNAMICS
ELECTRON-TRANSFER
CONICAL INTERSECTIONS
BORN-OPPENHEIMER
SCHRODINGER-EQUATION
ENERGY-TRANSFER
APPROXIMATION
TRANSITIONS
COLLISIONS
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期刊
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3.1
论文数:
7.2W
被引数:
23.2W
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The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics电子转移，反应屏障和分子动力学的非绝热图景.png)
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