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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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光化学反应的从头算研究*
, PP. 1449-1459
Keywords: 光化学,反应机理,从头算研究,CASSCF,电子激发态,羰基化合物
Abstract:
光化学反应是最基本也是最重要的物理化学过程之一，在诸多领域有着广泛的应用。由于计算方法的限制以及光化学反应过程的错综复杂性，光化学反应机理的从头算研究是极具挑战性的国际前沿课题之一。本文综述了近20年来羰基化合物光化学反应机理从头算研究的一些进展，总结了羰基化合物电子激发态的特性和光化学反应过程的规律性，为深入研究光化学反应提供一些有用的信息。
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