Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000403188> ?p ?o ?g. }
- W2000403188 abstract "The reaction of Cl with HOCO has been examined using the coupled-cluster method to locate and optimize the critical points on the ground-state potential energy surface. The results show that the reaction produces the HCl and CO2 products as experimentally observed. The reaction occurs via a HOC(O)Cl intermediate with an estimated heat of formation of −97.8±2.0 kcal/mol. A direct ab initio dynamics method has been used to provide insight into the reaction mechanisms and to determine the thermal rate coefficients in the temperature range of 200–600 K. At room temperature, the thermal rate coefficient is predicted to be 3.0×10−11 cm3 molecule−1 s−1 with an activation energy of −0.2 kcal/mol. Two kinds of reactive trajectories are found. One kind proceeds through short-lived HOC(O)Cl complexes with a lifetime of 310 fs while the other kind occurs via longer-lived intermediates with a lifetime of 1.9 ps." @default.
- W2000403188 created "2016-06-24" @default.
- W2000403188 creator A5029553936 @default.
- W2000403188 creator A5075740866 @default.
- W2000403188 creator A5039701460 @default.
- W2000403188 date "2008-08-08" @default.
- W2000403188 modified "2023-10-10" @default.
- W2000403188 title "<i>Ab initio</i> and direct dynamics study of the reaction of Cl atoms with HOCO" @default.
- W2000403188 cites W1523999092 @default.
- W2000403188 cites W1965886832 @default.
- W2000403188 cites W1973519836 @default.
- W2000403188 cites W1976739711 @default.
- W2000403188 cites W1976828279 @default.
- W2000403188 cites W1988295484 @default.
- W2000403188 cites W1993077801 @default.
- W2000403188 cites W1998725642 @default.
- W2000403188 cites W1999466189 @default.
- W2000403188 cites W2000040012 @default.
- W2000403188 cites W2000686699 @default.
- W2000403188 cites W2003059053 @default.
- W2000403188 cites W2012682534 @default.
- W2000403188 cites W2012982996 @default.
- W2000403188 cites W2023195017 @default.
- W2000403188 cites W2028876131 @default.
- W2000403188 cites W2034719944 @default.
- W2000403188 cites W2044940178 @default.
- W2000403188 cites W2047066118 @default.
- W2000403188 cites W2048335400 @default.
- W2000403188 cites W2048875874 @default.
- W2000403188 cites W2048971653 @default.
- W2000403188 cites W2062409853 @default.
- W2000403188 cites W2069006374 @default.
- W2000403188 cites W2073176471 @default.
- W2000403188 cites W2073624539 @default.
- W2000403188 cites W2089499147 @default.
- W2000403188 cites W2093359037 @default.
- W2000403188 cites W2096953265 @default.
- W2000403188 cites W2112486621 @default.
- W2000403188 cites W2133524519 @default.
- W2000403188 cites W2145921311 @default.
- W2000403188 cites W2162040766 @default.
- W2000403188 cites W2324628792 @default.
- W2000403188 cites W2435949715 @default.
- W2000403188 cites W4240035468 @default.
- W2000403188 cites W4245242824 @default.
- W2000403188 cites W4248821012 @default.
- W2000403188 cites W43255328 @default.
- W2000403188 cites W71928084 @default.
- W2000403188 doi "https://doi.org/10.1063/1.2965523" @default.
- W2000403188 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18715063" @default.
- W2000403188 hasPublicationYear "2008" @default.
- W2000403188 type Work @default.
- W2000403188 sameAs 2000403188 @default.
- W2000403188 citedByCount "22" @default.
- W2000403188 countsByYear W20004031882012 @default.
- W2000403188 countsByYear W20004031882013 @default.
- W2000403188 countsByYear W20004031882015 @default.
- W2000403188 countsByYear W20004031882016 @default.
- W2000403188 countsByYear W20004031882021 @default.
- W2000403188 countsByYear W20004031882022 @default.
- W2000403188 crossrefType "journal-article" @default.
- W2000403188 hasAuthorship W2000403188A5029553936 @default.
- W2000403188 hasAuthorship W2000403188A5039701460 @default.
- W2000403188 hasAuthorship W2000403188A5075740866 @default.
- W2000403188 hasConcept C121332964 @default.
- W2000403188 hasConcept C125277925 @default.
- W2000403188 hasConcept C147597530 @default.
- W2000403188 hasConcept C147789679 @default.
- W2000403188 hasConcept C161790260 @default.
- W2000403188 hasConcept C175113610 @default.
- W2000403188 hasConcept C178790620 @default.
- W2000403188 hasConcept C183971685 @default.
- W2000403188 hasConcept C184779094 @default.
- W2000403188 hasConcept C185592680 @default.
- W2000403188 hasConcept C2781442258 @default.
- W2000403188 hasConcept C32909587 @default.
- W2000403188 hasConcept C37798101 @default.
- W2000403188 hasConcept C39353612 @default.
- W2000403188 hasConcept C55493867 @default.
- W2000403188 hasConcept C65024703 @default.
- W2000403188 hasConcept C69523127 @default.
- W2000403188 hasConcept C84551667 @default.
- W2000403188 hasConcept C95121573 @default.
- W2000403188 hasConcept C97355855 @default.
- W2000403188 hasConceptScore W2000403188C121332964 @default.
- W2000403188 hasConceptScore W2000403188C125277925 @default.
- W2000403188 hasConceptScore W2000403188C147597530 @default.
- W2000403188 hasConceptScore W2000403188C147789679 @default.
- W2000403188 hasConceptScore W2000403188C161790260 @default.
- W2000403188 hasConceptScore W2000403188C175113610 @default.
- W2000403188 hasConceptScore W2000403188C178790620 @default.
- W2000403188 hasConceptScore W2000403188C183971685 @default.
- W2000403188 hasConceptScore W2000403188C184779094 @default.
- W2000403188 hasConceptScore W2000403188C185592680 @default.
- W2000403188 hasConceptScore W2000403188C2781442258 @default.
- W2000403188 hasConceptScore W2000403188C32909587 @default.
- W2000403188 hasConceptScore W2000403188C37798101 @default.
- W2000403188 hasConceptScore W2000403188C39353612 @default.
- W2000403188 hasConceptScore W2000403188C55493867 @default.
- W2000403188 hasConceptScore W2000403188C65024703 @default.