期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 4, 期 2, 页码 257-266出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct7002435
关键词
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In this paper, we present two new algorithms to study,the extended nature of the crossing seam between electronic potential energy surfaces. The first algorithm is designed to optimize conical intersection geometries: both minima and saddle points. In addition, this method will optimize conical intersection geometries using arbitrary geometrical constraints. We demonstrate its potential on different crossing seams of benzene, z-penta-3,5-dieniminium, and 1,3-butadiene. The second algorithm is designed to explicitly compute the intersection-space minimum energy coordinate. Our computations show how an intersection seam and the energy along it can be unambiguously defined. A finite region of the S-0/S-1 1,3-butadiene crossing seam has been mapped out, and a new saddle point linked with two lower-lying geometries on the seam.
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