Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Zhu, Xiaolei ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; ANALYTIC REPRESENTATION; BOND-BREAKING; CONICAL INTERSECTION; CONSTRUCTION PROCEDURES; DIABATIC; ENERGY GRADIENTS; FITTING PROCEDURE; LEAST SQUARE; MULTI-CHANNEL; NON ADIABATIC INTERACTIONS; NON-ADIABATIC DYNAMICS; NON-LINEAR PARAMETERS; NUCLEAR COORDINATES; NUMERICAL EXAMPLE; NUMERICAL RESULTS; QUANTUM MECHANICAL; RATE OF CONVERGENCE; STATE REPRESENTATION; VIBRONIC COUPLING;

APPROXIMATION THEORY; COUPLINGS; PHOTODISSOCIATION; POTENTIAL ENERGY SURFACES;

QUANTUM CHEMISTRY;

EID: 84867773821     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4734315     Document Type: Article

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