期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 38, 页码 26335-26352出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp05553b
关键词
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资金
- National Science Foundation [CHE-1361121]
- Department of Energy Office of Basic Energy Sciences [DE-SC0015997, DE-FG02-05ER15694]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361121] Funding Source: National Science Foundation
This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs) together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces to obtain accurate solutions to problems in nonadiabatic dynamics. A recently developed technique for obtaining the requisite diabatic PESs is reviewed. Three examples are considered in detail, two, H2O and NH3 photodissociation, are treated in the full dimensionality while for the third, phenol photodissociation, a reduced dimensionality treatment is used. In all three examples, nonadiabatic dynamics is dominated by conical intersections, near which the Born-Oppenheimer approximation fails. The role of the conical intersection induced geometric phase in the adiabatic representation, as evinced by the molecular Aharonov-Bohm effect, is discussed.
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