Matches in SemOpenAlex for { <https://semopenalex.org/work/W2036842848> ?p ?o ?g. }
- W2036842848 endingPage "60" @default.
- W2036842848 startingPage "53" @default.
- W2036842848 abstract "A theoretical kinetic study of the elementary chemical reaction involving hydrogen atom abstraction from hydrogen peroxide by hydrogen atom leading to H2 molecule and HO2 radical was reported. Rate constants were calculated using transition state theory. The values of the kinetic parameters, the classical barrier height and the pre-exponential factor, were derived from ab initio (MP2//CASSCF) and density functional theory calculations of the electronic structure of each chemical species implied in the title reaction using the aug-cc-pVTZ basis set. Two hybrid BHHLYP and B3LYP functionals were used. The ZPE and BSSE corrected classical barrier height was predicted to be 9.31 and 2.34 kcal mol−1, respectively, for the two used DFT methods and 8.08 kcal mol−1 for the ab initio calculation. The experimental value derived from fitted Arrhenius expressions ranges from 3.75 to 9.44 kcal mol−1. The rate constants based on the ab initio and on the BHHLYP calculations were found to be in reasonable agreement with the available observed ones. However, those based on the B3LYP calculation were found to be far from accurately predicted." @default.
- W2036842848 created "2016-06-24" @default.
- W2036842848 creator A5009901928 @default.
- W2036842848 creator A5014556016 @default.
- W2036842848 creator A5015339510 @default.
- W2036842848 creator A5072963265 @default.
- W2036842848 date "2006-01-01" @default.
- W2036842848 modified "2023-09-27" @default.
- W2036842848 title "Kinetic study of the hydrogen abstraction reaction H2O2+H→H2+HO2 by ab initio and density functional theory calculations" @default.
- W2036842848 cites W1504277857 @default.
- W2036842848 cites W1560634276 @default.
- W2036842848 cites W1952734013 @default.
- W2036842848 cites W1964438037 @default.
- W2036842848 cites W1976427843 @default.
- W2036842848 cites W1978199860 @default.
- W2036842848 cites W1981451973 @default.
- W2036842848 cites W1992482199 @default.
- W2036842848 cites W1999747228 @default.
- W2036842848 cites W1999969158 @default.
- W2036842848 cites W2011663546 @default.
- W2036842848 cites W2016480137 @default.
- W2036842848 cites W2021059807 @default.
- W2036842848 cites W2022950330 @default.
- W2036842848 cites W2024631258 @default.
- W2036842848 cites W2035706953 @default.
- W2036842848 cites W2039495070 @default.
- W2036842848 cites W2043916413 @default.
- W2036842848 cites W2045262057 @default.
- W2036842848 cites W2049662713 @default.
- W2036842848 cites W2054230964 @default.
- W2036842848 cites W2054914927 @default.
- W2036842848 cites W2055139682 @default.
- W2036842848 cites W2062881388 @default.
- W2036842848 cites W2063792854 @default.
- W2036842848 cites W2065250877 @default.
- W2036842848 cites W2066723935 @default.
- W2036842848 cites W2069006374 @default.
- W2036842848 cites W2070216692 @default.
- W2036842848 cites W2074824070 @default.
- W2036842848 cites W2076657805 @default.
- W2036842848 cites W2080684029 @default.
- W2036842848 cites W2081664598 @default.
- W2036842848 cites W2091311617 @default.
- W2036842848 cites W2094797643 @default.
- W2036842848 cites W2148941593 @default.
- W2036842848 cites W2165537931 @default.
- W2036842848 cites W2168120596 @default.
- W2036842848 cites W4248395627 @default.
- W2036842848 doi "https://doi.org/10.1016/j.theochem.2005.10.003" @default.
- W2036842848 hasPublicationYear "2006" @default.
- W2036842848 type Work @default.
- W2036842848 sameAs 2036842848 @default.
- W2036842848 citedByCount "11" @default.
- W2036842848 countsByYear W20368428482013 @default.
- W2036842848 countsByYear W20368428482014 @default.
- W2036842848 countsByYear W20368428482015 @default.
- W2036842848 countsByYear W20368428482018 @default.
- W2036842848 crossrefType "journal-article" @default.
- W2036842848 hasAuthorship W2036842848A5009901928 @default.
- W2036842848 hasAuthorship W2036842848A5014556016 @default.
- W2036842848 hasAuthorship W2036842848A5015339510 @default.
- W2036842848 hasAuthorship W2036842848A5072963265 @default.
- W2036842848 hasConcept C121332964 @default.
- W2036842848 hasConcept C135889238 @default.
- W2036842848 hasConcept C147597530 @default.
- W2036842848 hasConcept C147789679 @default.
- W2036842848 hasConcept C148898269 @default.
- W2036842848 hasConcept C152365726 @default.
- W2036842848 hasConcept C178790620 @default.
- W2036842848 hasConcept C183971685 @default.
- W2036842848 hasConcept C185592680 @default.
- W2036842848 hasConcept C2776640939 @default.
- W2036842848 hasConcept C2781311116 @default.
- W2036842848 hasConcept C2781442258 @default.
- W2036842848 hasConcept C32909587 @default.
- W2036842848 hasConcept C512968161 @default.
- W2036842848 hasConcept C57476982 @default.
- W2036842848 hasConcept C62520636 @default.
- W2036842848 hasConcept C65956243 @default.
- W2036842848 hasConcept C81022585 @default.
- W2036842848 hasConcept C86183883 @default.
- W2036842848 hasConcept C93391505 @default.
- W2036842848 hasConcept C95121573 @default.
- W2036842848 hasConcept C97355855 @default.
- W2036842848 hasConceptScore W2036842848C121332964 @default.
- W2036842848 hasConceptScore W2036842848C135889238 @default.
- W2036842848 hasConceptScore W2036842848C147597530 @default.
- W2036842848 hasConceptScore W2036842848C147789679 @default.
- W2036842848 hasConceptScore W2036842848C148898269 @default.
- W2036842848 hasConceptScore W2036842848C152365726 @default.
- W2036842848 hasConceptScore W2036842848C178790620 @default.
- W2036842848 hasConceptScore W2036842848C183971685 @default.
- W2036842848 hasConceptScore W2036842848C185592680 @default.
- W2036842848 hasConceptScore W2036842848C2776640939 @default.
- W2036842848 hasConceptScore W2036842848C2781311116 @default.
- W2036842848 hasConceptScore W2036842848C2781442258 @default.
- W2036842848 hasConceptScore W2036842848C32909587 @default.
- W2036842848 hasConceptScore W2036842848C512968161 @default.