Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling

Journal of Chemical Physics

Volumn 137, Issue 23, 2012, Pages

  Kryvohuz, Maksym ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ARBITRARY TEMPERATURE; BIMOLECULAR REACTION; CONFIGURATION INTERACTIONS; COUPLED-CLUSTER SINGLES; DOUBLE EXCITATIONS; FULL CONFIGURATION INTERACTION; HIGH-LEVEL AB INITIO CALCULATIONS; INSTANTONS; NUCLEAR QUANTUM EFFECTS; ON-THE-FLY; QUANTUM REACTION RATES; REACTIVE POTENTIALS; STRUCTURE COMPUTATION; SYSTEM SIZE; TEMPERATURE RANGE; ZERO-POINT ENERGIES;

ELECTRONIC STRUCTURE; EXCITED STATES; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; RATE CONSTANTS;

CALCULATIONS;

EID: 84871972664     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4769195     Document Type: Article

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