標題: Topology of conical/surface intersections among five low-lying electronic states of CO2: Multireference configuration interaction calculations
作者: Zhou, Bo
Zhu, Chaoyuan
Wen, Zhenyi
Jiang, Zhenyi
Yu, Jianguo
Lee, Yuan-Pern
Lin, Sheng Hsien
應用化學系分子科學碩博班
Institute of Molecular science
公開日期: 21-十月-2013
摘要: Multi-reference configuration interaction with single and double excitation method has been utilized to calculate the potential energy surfaces of the five low-lying electronic states (1)A(1), (1)A(2), (3)A(2), B-1(2), and B-3(2) of carbon dioxide molecule. Topology of intersections among these five states has been fully analyzed and is associated with double-well potential energy structure for every electronic state. The analytical potential energy surfaces based on the reproducing kernel Hilbert space method have been utilized for illustrating topology of surface crossings. Double surface seam lines between (1)A(1) and B-3(2) states have been found inside which the B-3(2) state is always lower in potential energy than the (1)A(1) state, and thus it leads to an angle bias collision dynamics. Several conical/surface intersections among these five low-lying states have been found to enrich dissociation pathways, and predissociation can even prefer bent-geometry channels. Especially, the dissociation of O(P-3) + CO can take place through the intersection between B-3(2) and B-1(2) states, and the intersection between (3)A(2) and B-1(2) states. c 2013 AIP Publishing LLC.
URI: http://dx.doi.org/10.1063/1.4824483
http://hdl.handle.net/11536/22971
ISSN: 0021-9606
DOI: 10.1063/1.4824483
期刊: JOURNAL OF CHEMICAL PHYSICS
Volume: 139
Issue: 15
結束頁: 
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