Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

Journal of Chemical Physics

Volumn 129, Issue 24, 2008, Pages

  Subotnik, Joseph E ^a,b   Yeganeh, Sina ^b   Cave, Robert J ^c   Ratner, Mark A ^b  

^a TEL AVIV UNIVERSITY   (Israel)

^b NORTHWESTERN UNIVERSITY   (United States)

^c HARVEY MUDD COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY TRANSFER; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

ADIABATIC STATES; DIABATIC STATES; ELECTRON ORBITALS; ELECTRON TRANSFERS; ELECTRONIC COUPLING MATRIX ELEMENTS; FUTURE WORKS; LOCALIZED SPINS; MOLECULAR STATES; MULTIPLE CHARGES; TO MANY; TRANSFER PROBLEMS; TRIPLET ENERGY TRANSFERS;

POTENTIAL ENERGY;

EID: 58149265076     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3042233     Document Type: Article

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