FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2091219961> ?p ?o ?g. }

• W2091219961 endingPage "2245" @default.
• W2091219961 startingPage "2240" @default.
• W2091219961 abstract "An interpolated ab initio quantum scattering (AIQS) study for the CH3 + HBr → CH4 + Br reaction is presented. The ab initio calculation of energy points has been done using the UMP2/6-311G(3df,d,p) level of theory. Interpolation between the energy points was done using a recently developed generalized discrete variable representation (GDVR) approach. The quantum scattering calculations were performed using a reduced dimensionality rotating line umbrella (RLU) model. The UMP2 results give a vibrationally adiabatic ground-state barrier height of 0.69 kcal/mol for the forward reaction. An unstable van der Waals complex CH3···HBr was also obtained. This complex plays only a minor role in the reaction dynamics. Calculated thermal rate coefficients show a strong nonlinear Arrhenius behavior. Below 550 K they have a negative temperature dependence, whereas a positive activation energy was obtained at higher temperatures. It was found that placing one quantum of energy in the vibrational mode of the H−Br bond stretch enhances the reactivity, whereas one quantum in the umbrella mode of CH3 has the opposite effect. Finally, a comparison of calculated thermal rate coefficients with experimental results is made." @default.
• W2091219961 created "2016-06-24" @default.
• W2091219961 creator A5006049145 @default.
• W2091219961 creator A5011185258 @default.
• W2091219961 date "2001-02-10" @default.
• W2091219961 modified "2023-09-23" @default.
• W2091219961 title "An Interpolated ab Initio Quantum Scattering Study of the Temperature Dependence of the CH₃ + HBr → CH₄ + Br Reaction" @default.
• W2091219961 cites W1591403640 @default.
• W2091219961 cites W1912100387 @default.
• W2091219961 cites W1963626227 @default.
• W2091219961 cites W1963942218 @default.
• W2091219961 cites W1964242079 @default.
• W2091219961 cites W1966731991 @default.
• W2091219961 cites W1971275758 @default.
• W2091219961 cites W1975708211 @default.
• W2091219961 cites W1986748826 @default.
• W2091219961 cites W1998967120 @default.
• W2091219961 cites W1999271898 @default.
• W2091219961 cites W2003198282 @default.
• W2091219961 cites W2006605552 @default.
• W2091219961 cites W2024174014 @default.
• W2091219961 cites W2027555298 @default.
• W2091219961 cites W2029242047 @default.
• W2091219961 cites W2045219425 @default.
• W2091219961 cites W2050613677 @default.
• W2091219961 cites W2051670051 @default.
• W2091219961 cites W2053430267 @default.
• W2091219961 cites W2059309354 @default.
• W2091219961 cites W2059581784 @default.
• W2091219961 cites W2069455623 @default.
• W2091219961 cites W2069693907 @default.
• W2091219961 cites W2071775640 @default.
• W2091219961 cites W2072553895 @default.
• W2091219961 cites W2090551732 @default.
• W2091219961 cites W2099392360 @default.
• W2091219961 cites W243688301 @default.
• W2091219961 doi "https://doi.org/10.1021/jp0035075" @default.
• W2091219961 hasPublicationYear "2001" @default.
• W2091219961 type Work @default.
• W2091219961 sameAs 2091219961 @default.
• W2091219961 citedByCount "20" @default.
• W2091219961 countsByYear W20912199612013 @default.
• W2091219961 countsByYear W20912199612014 @default.
• W2091219961 countsByYear W20912199612017 @default.
• W2091219961 countsByYear W20912199612022 @default.
• W2091219961 countsByYear W20912199612023 @default.
• W2091219961 crossrefType "journal-article" @default.
• W2091219961 hasAuthorship W2091219961A5006049145 @default.
• W2091219961 hasAuthorship W2091219961A5011185258 @default.
• W2091219961 hasConcept C109663097 @default.
• W2091219961 hasConcept C121332964 @default.
• W2091219961 hasConcept C125277925 @default.
• W2091219961 hasConcept C126061179 @default.
• W2091219961 hasConcept C135889238 @default.
• W2091219961 hasConcept C147597530 @default.
• W2091219961 hasConcept C147789679 @default.
• W2091219961 hasConcept C178790620 @default.
• W2091219961 hasConcept C184779094 @default.
• W2091219961 hasConcept C185592680 @default.
• W2091219961 hasConcept C2781442258 @default.
• W2091219961 hasConcept C32909587 @default.
• W2091219961 hasConcept C41999313 @default.
• W2091219961 hasConcept C62520636 @default.
• W2091219961 hasConcept C84114770 @default.
• W2091219961 hasConcept C86183883 @default.
• W2091219961 hasConcept C95121573 @default.
• W2091219961 hasConcept C97355855 @default.
• W2091219961 hasConceptScore W2091219961C109663097 @default.
• W2091219961 hasConceptScore W2091219961C121332964 @default.
• W2091219961 hasConceptScore W2091219961C125277925 @default.
• W2091219961 hasConceptScore W2091219961C126061179 @default.
• W2091219961 hasConceptScore W2091219961C135889238 @default.
• W2091219961 hasConceptScore W2091219961C147597530 @default.
• W2091219961 hasConceptScore W2091219961C147789679 @default.
• W2091219961 hasConceptScore W2091219961C178790620 @default.
• W2091219961 hasConceptScore W2091219961C184779094 @default.
• W2091219961 hasConceptScore W2091219961C185592680 @default.
• W2091219961 hasConceptScore W2091219961C2781442258 @default.
• W2091219961 hasConceptScore W2091219961C32909587 @default.
• W2091219961 hasConceptScore W2091219961C41999313 @default.
• W2091219961 hasConceptScore W2091219961C62520636 @default.
• W2091219961 hasConceptScore W2091219961C84114770 @default.
• W2091219961 hasConceptScore W2091219961C86183883 @default.
• W2091219961 hasConceptScore W2091219961C95121573 @default.
• W2091219961 hasConceptScore W2091219961C97355855 @default.
• W2091219961 hasIssue "11" @default.
• W2091219961 hasLocation W20912199611 @default.
• W2091219961 hasOpenAccess W2091219961 @default.
• W2091219961 hasPrimaryLocation W20912199611 @default.
• W2091219961 hasRelatedWork W2037972917 @default.
• W2091219961 hasRelatedWork W2057483118 @default.
• W2091219961 hasRelatedWork W2324506617 @default.
• W2091219961 hasRelatedWork W2371190425 @default.
• W2091219961 hasRelatedWork W2373200476 @default.
• W2091219961 hasRelatedWork W2525914785 @default.
• W2091219961 hasRelatedWork W2949143387 @default.
• W2091219961 hasRelatedWork W3034761738 @default.
• W2091219961 hasRelatedWork W4251055662 @default.

• next