Quantum chemical calculations of the Cl - + CH 3i → CH 3Cl + i - potential energy surface

Journal of Physical Chemistry A

Volumn 113, Issue 10, 2009, Pages 1976-1984

  Zhang, Jiaxu ^a   Lourderaj, Upakarasamy ^a   Addepalli, Srirangam V ^a   De Jong, Wibe A ^b   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; BASIS SETS; CCSD; CCSD (T) CALCULATIONS; COMPLETE BASIS SET LIMITS; COMPLEXATION ENERGIES; DFT THEORIES; EFFECTIVE CORE POTENTIALS; ELECTRONIC-STRUCTURE THEORIES; FREQUENCY RANGES; FUNCTIONALS; IMAGINARY FREQUENCIES; ION-DIPOLE COMPLEXES; NONSTATISTICAL DYNAMICS; QUANTUM CHEMICAL CALCULATIONS; REACTION ENERGIES; REACTION EXOTHERMICITY; STATIONARY POINTS; THEORETICAL MODELS; TRANSITION STATE; VIBRATIONAL FREQUENCIES;

COMPLEXATION; CONTEXT SENSITIVE GRAMMARS; ELECTRIC CIRCUIT BREAKERS; ELECTRONIC STRUCTURE; IODINE; MOLECULAR ORBITALS; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RATE CONSTANTS;

POTENTIAL ENERGY;

EID: 63849158504     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808146c     Document Type: Article

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