The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

Annual Review of Physical Chemistry

Volumn 61, Issue , 2010, Pages 149-170

  Van Voorhis, Troy ^a   Kowalczyk, Tim ^a   Kaduk, Benjamin ^a   Wang, Lee Ping ^a   Cheng, Chiao Lun ^a   Wu, Qin ^a,b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

Density functional; Nonadiabatic; Reaction dynamics

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; REACTION KINETICS;

CONSTRUCTION OF MODELS; DENSITY FUNCTIONALS; DIABATIC; DIABATIC STATE; ELECTRON-TRANSFER REACTIONS; MOLECULAR BONDING; NON-ADIABATIC; REACTION BARRIERS; REACTION DYNAMICS; VALENCE BONDS;

POTENTIAL ENERGY;

EID: 77951670697     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev.physchem.012809.103324     Document Type: Article

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