期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 44, 页码 11287-11293出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp070736j
关键词
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资金
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0965635] Funding Source: National Science Foundation
A method for finding a transition state (TS) between a reactant minimum and a quasi-flat, high dissociation plateau on the potential energy surface is described. The method is based on the search of a growing string (GS) along reaction pathways defined by different Newton trajectories (NT). Searches with the GS-NT method always make it possible to identify the TS region because monotonically increasing NTs cross at the TS or, if not monotonically increasing, possess turning points that are located in the TS region. The GS-NT method is applied to quasi-barrierless and truly barrierless chemical reactions. Examples are the dissociation of methylenecyclopropene to acetylene and vinylidene, for which a small barrier far out in the exit channel is found, and the cycloaddition of singlet methylene and ethene, which is barrierless for a broad reaction channel with C-s-symmetry reminiscent of a mountain cirque formed by a glacier.
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