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• W2168018891 endingPage "13566" @default.
• W2168018891 startingPage "13554" @default.
• W2168018891 abstract "Rate coefficients are calculated using canonical variational transition state theory with multidimensional tunneling (CVT/SCT) for the reactions H + H2O2 --> H2O + OH (1a) and H + H2O2 --> HO2 + H2 (1b). Reaction barrier heights are determined using two theoretical approaches: (i) comparison of parametrized rate coefficient calculations employing CVT/SCT to experiment and (ii) high-level ab initio methods. The evaluated experimental data reveal considerable variations of the barrier height for the first reaction: although the zero-point-exclusive barrier for (1a) derived from the data by Klemm et al. (First Int. Chem. Kinet. Symposium 1975, 61) is 4.6 kcal/mol, other available measurements result in a higher barrier of 6.2 kcal/mol. The empirically derived zero-point-exclusive barrier for (1b) is 10.4 kcal/mol. The electronic structure of the system at transition state geometries in both reactions was found to have multireference character; therefore special care was taken when analyzing electronic structure calculations. Transition state geometries are optimized by multireference perturbation theory (MRMP2) with a variety of one-electron basis sets, and by a multireference coupled cluster (MR-AQCCSD) method. A variety of single-reference benchmark-level calculations have also been carried out; included among them are BMC-CCSD, G3SX(MP3), G3SX, G3, G2, MCG3, CBS-APNO, CBS-Q, CBS-QB3, and CCSD(T). Our data obtained at the MRMP2 level are the most complete; the barrier height for (1a) using MRMP2 at the infinite basis set limit is 4.8 kcal/mol. Results are also obtained with midlevel single-reference multicoefficient correlation methods, such as MC3BB, MC3MPW, MC-QCISD/3, and MC-QCISD-MPWB, and with a variety of hybrid density functional methods, which are compared with high-level theory. On the basis of the evaluated experimental values and the benchmark calculations, two possible recommended values are given for the rate coefficients." @default.
• W2168018891 created "2016-06-24" @default.
• W2168018891 creator A5012050001 @default.
• W2168018891 creator A5046558488 @default.
• W2168018891 creator A5054194566 @default.
• W2168018891 creator A5061717048 @default.
• W2168018891 creator A5067822189 @default.
• W2168018891 date "2007-12-01" @default.
• W2168018891 modified "2023-09-24" @default.
• W2168018891 title "Reactions of Hydrogen Atom with Hydrogen Peroxide" @default.
• W2168018891 cites W1421992703 @default.
• W2168018891 cites W1498521846 @default.
• W2168018891 cites W1512716428 @default.
• W2168018891 cites W1560634276 @default.
• W2168018891 cites W164243131 @default.
• W2168018891 cites W1966320545 @default.
• W2168018891 cites W1967242615 @default.
• W2168018891 cites W1970292201 @default.
• W2168018891 cites W1971028212 @default.
• W2168018891 cites W1971063822 @default.
• W2168018891 cites W1977553348 @default.
• W2168018891 cites W1978652665 @default.
• W2168018891 cites W1981225048 @default.
• W2168018891 cites W1981451973 @default.
• W2168018891 cites W1983761549 @default.
• W2168018891 cites W1985053924 @default.
• W2168018891 cites W1986212113 @default.
• W2168018891 cites W1988443677 @default.
• W2168018891 cites W1993077801 @default.
• W2168018891 cites W1997484075 @default.
• W2168018891 cites W1997823913 @default.
• W2168018891 cites W1998101840 @default.
• W2168018891 cites W1998725642 @default.
• W2168018891 cites W1999857092 @default.
• W2168018891 cites W2002531897 @default.
• W2168018891 cites W2003286577 @default.
• W2168018891 cites W2003439657 @default.
• W2168018891 cites W2004027787 @default.
• W2168018891 cites W2004078101 @default.
• W2168018891 cites W2004328115 @default.
• W2168018891 cites W2012458244 @default.
• W2168018891 cites W2012982996 @default.
• W2168018891 cites W2014562537 @default.
• W2168018891 cites W2015461021 @default.
• W2168018891 cites W2016351523 @default.
• W2168018891 cites W2017460135 @default.
• W2168018891 cites W2018921738 @default.
• W2168018891 cites W2022950330 @default.
• W2168018891 cites W2023271753 @default.
• W2168018891 cites W2026444402 @default.
• W2168018891 cites W2027713450 @default.
• W2168018891 cites W2030522597 @default.
• W2168018891 cites W2033027400 @default.
• W2168018891 cites W2033347466 @default.
• W2168018891 cites W2035087997 @default.
• W2168018891 cites W2036842848 @default.
• W2168018891 cites W2037966921 @default.
• W2168018891 cites W2038922877 @default.
• W2168018891 cites W2039444606 @default.
• W2168018891 cites W2040195084 @default.
• W2168018891 cites W2046002177 @default.
• W2168018891 cites W2049507583 @default.
• W2168018891 cites W2050177505 @default.
• W2168018891 cites W2056784326 @default.
• W2168018891 cites W2058162036 @default.
• W2168018891 cites W2058793003 @default.
• W2168018891 cites W2059931778 @default.
• W2168018891 cites W2060251319 @default.
• W2168018891 cites W2063622499 @default.
• W2168018891 cites W2068486953 @default.
• W2168018891 cites W2069006374 @default.
• W2168018891 cites W2072829312 @default.
• W2168018891 cites W2075517036 @default.
• W2168018891 cites W2082952502 @default.
• W2168018891 cites W2084956711 @default.
• W2168018891 cites W2086505034 @default.
• W2168018891 cites W2086957099 @default.
• W2168018891 cites W2092930273 @default.
• W2168018891 cites W2100154896 @default.
• W2168018891 cites W2107254944 @default.
• W2168018891 cites W2110152295 @default.
• W2168018891 cites W2112034787 @default.
• W2168018891 cites W2112054650 @default.
• W2168018891 cites W2120215541 @default.
• W2168018891 cites W2121496550 @default.
• W2168018891 cites W2138847464 @default.
• W2168018891 cites W2141809840 @default.
• W2168018891 cites W2152174672 @default.
• W2168018891 cites W2157883438 @default.
• W2168018891 cites W2159514058 @default.
• W2168018891 cites W2160072286 @default.
• W2168018891 cites W2163746642 @default.
• W2168018891 cites W2166226708 @default.
• W2168018891 cites W2167233652 @default.
• W2168018891 cites W2170481627 @default.
• W2168018891 cites W2171445884 @default.
• W2168018891 cites W4251375550 @default.
• W2168018891 doi "https://doi.org/10.1021/jp077379x" @default.

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