Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ +CO → H2+HCO + and H3+ + CO→ H3 + HOC +

Journal of Chemical Physics

Volumn 129, Issue 24, 2008, Pages

  Li, Hui ^a   Hirano, Tsuneo ^a,b   Amano, Takayoshi ^a   Le Roy, Robert J ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

^b OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

AB INITIO; CCSD; CLUSTER METHODS; CLUSTER THEORIES; COMPLETE BASIS SETS; DOUBLE SUBSTITUTIONS; ELECTRONIC GROUND STATES; FORMATION DYNAMICS; FORMATION MECHANISMS; POINT ENERGIES; REACTION PATHS; REACTION PROCESSES; STATIONARY POINTS; VIBRATIONAL FREQUENCIES;

SURFACE REACTIONS;

EID: 58149239906     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3041494     Document Type: Article

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46. See EPAPS Document No. E-JCPSA6-129-012848 for an ASCII file containing a complete listing of the 128 440 energies defining reduced-dimension 5D PES for the reactions H3+ +CO→ H2 + HCO+ and H3+ +CO→ H2 + HOC+ at the CCSD(T)/aCVTZ level of theory. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.