On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12925-12935

  Song, Lingchun ^a   Gao, Jiali ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ADIABATIC POTENTIAL ENERGY SURFACES; ADIABATIC STATES; BASIS SETS; COMPUTATIONAL APPROACHES; COMPUTATIONALLY EFFICIENT; CONDENSED PHASE REACTIONS; DIABATIC STATES; EXCHANGE INTEGRALS; IONIC STATES; MOLECULAR GEOMETRIES; OVERLAP INTEGRALS; REACTION COORDINATES; RESONANCE ENERGIES; SELF-CONSISTENT FIELDS; STATE ENERGIES; STATE REACTIONS; TEST SYSTEMS; THEORETICAL MODELS; TRANSITION STATES; TWO WAYS; TWOSTATE MODELS; VALENCE BOND THEORIES; VALENCE BONDS;

CHEMICAL BONDS; CHEMICAL ELEMENTS; CHEMICAL REACTIONS; GROUND STATE; MOLECULAR ORBITALS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

HAMILTONIANS;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONFORMATION; ELECTRON; HYDROGEN BOND; KINETICS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; HYDROGEN BONDING; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 58149166598     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803050e     Document Type: Article

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