激发态
构象异构
化学
离解(化学)
光解
基态
势能面
化学物理
氢原子
从头算
动能
势能
从头算量子化学方法
离子
计算化学
分子动力学
光化学
原子物理学
物理化学
分子
物理
烷基
有机化学
量子力学
作者
Myung Hwa Kim,Lei Shen,Hongli Tao,Todd J. Martı́nez,Arthur G. Suits
出处
期刊:Science
[American Association for the Advancement of Science]
日期:2007-03-15
卷期号:315 (5818): 1561-1565
被引量:106
标识
DOI:10.1126/science.1136453
摘要
Ion imaging reveals distinct photodissociation dynamics for propanal cations initially prepared in either the cis or gauche conformation, even though these isomers differ only slightly in energy and face a small interconversion barrier. The product kinetic energy distributions for the hydrogen atom elimination channels are bimodal, and the two peaks are readily assigned to propanoyl cation or hydroxyallyl cation coproducts. Ab initio multiple spawning dynamical calculations suggest that distinct ultrafast dynamics in the excited state deposit each conformer in isolated regions of the ground-state potential energy surface, and, from these distinct regions, conformer interconversion does not effectively compete with dissociation.
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