An exploration of electronic structure and nuclear dynamics in tropolone: II. the à 1B2 (π π) excited state

Journal of Chemical Physics

Volumn 130, Issue 14, 2009, Pages

  Burns, Lori A ^a   Murdock, Daniel ^a   Vaccaro, Patrick H ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AVERAGING EFFECTS; BARRIER HEIGHTS; BASIS SETS; CONFIGURATION INTERACTION SINGLES; COUPLED CLUSTERS; CURRENT ESTIMATES; DENSITY-FUNCTIONAL; DONOR ACCEPTORS; ELECTRONIC EXCITATIONS; ELECTRONIC TRANSITIONS; ENERGY CONFIGURATIONS; EQUATION OF MOTION COUPLED CLUSTERS; EXCITED SINGLET STATE; GEOMETRY OPTIMIZATIONS; GLOBAL MINIMUM; HARMONIC FORCES; HARTREE-FOCK; INERTIAL DEFECTS; INTRAMOLECULAR HYDROGEN BONDS; NUCLEAR DYNAMICS; OUT OF PLANES; POTENTIAL SURFACES; PROTON-TRANSFER REACTIONS; QUANTUM CHEMICAL TREATMENTS; SPECTROSCOPIC MEASUREMENTS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORIES; TORSIONAL MODES; TROPOLONE; TUNNELING SPLITTING;

CESIUM; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; HYDROGEN; HYDROGEN BONDS; PROTON TRANSFER; PROTONS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

TROPOLONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRONS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; TROPOLONE;

EID: 65249118818     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3089722     Document Type: Article

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