On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

Journal of Chemical Physics

Volumn 136, Issue 17, 2012, Pages

  Zhu, Xiaolei ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ADIABATIC ENERGIES; ADIABATIC POTENTIAL ENERGY SURFACE; CONICAL INTERSECTION; CORE SET; ENERGY GRADIENTS; ENTIRE DOMAIN; FITTING ALGORITHMS; FUNCTIONAL FORMS; HIGH QUALITY; HIGH SYMMETRY; LOCAL TOPOGRAPHY; LOW ENERGIES; MATRIX ELEMENTS; MULTI-CHANNEL; NON-ADIABATIC DYNAMICS; NUCLEAR CONFIGURATION; NUCLEAR COORDINATES; NUCLEAR DYNAMICS; ROOT MEAN SQUARE; SURFACE HOPPING;

DYNAMICS; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY;

HAMILTONIANS;

EID: 84862900782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4704789     Document Type: Article

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