期刊
MOLECULAR PHYSICS
卷 114, 期 13, 页码 1983-2013出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2016.1170218
关键词
Conical intersections; diabatic representations; geometric phase; branching plane; diabolical singularities
资金
- National Science Foundation [CHE-1361121]
- Department of Energy Office of Basic Energy Sciences [DE-FG02-91ER14189]
- Direct For Mathematical & Physical Scien [1361121] Funding Source: National Science Foundation
In this review, we discuss non-adiabatic processes focusing on the role conical intersections. Consequently after a brief historical perspective, we provide a thorough review of conical intersections in Section 2. Section 3 discusses the formulation of non-adiabatic dynamics in the adiabatic and diabatic representations. The effect of the geometric phase on near conical intersections dynamics is discussed. Section 4 discusses the construction of diabatic representations. Properties based diabatisations are discussed and the recently reported issue of diabolical singularities is described. A promising method which simultaneously fits and diabatises ab initio adiabatic electronic structure data is reviewed. Section 5 describes applications of the ideas presented in Sections 2-4. The photoelectron spectrum of isopropoxy is rationalised. The vibrationally mediated photodissociation dynamics of NH3 in its A state are reinterpreted and the effects of diabolical singularities are described. Section 6 predicts the future. [GRAPHICS] .
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