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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3224-3231 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The unimolecular decomposition of CH3CH2OH has been investigated at the G2M (RCC2) level of theory. The decomposition reaction was found to be dependent strongly on pressure and temperature. Among the eight product channels identified, the H2O-elimination process (1) via a four-member-ring transition state is dominant below 10 atm in the temperature range of 700–2500 K. At the high—pressure limit and over 1500 K, cleavage of the C–C bond by reaction (2) producing CH3+CH2OH is predicted to be dominant while the CH3CH2+OH channel (8) also becomes competitive. The predicted high-pressure rate constants for the two major product channels can be given by k1=7.0×1013 exp(−34 200/T) and k2=3.7×1026 T−2.95 exp(−45 600/T) s−1, which compare reasonably with earlier data and with our preliminary experimental result obtained in a shock tube and static cell study. At the internal energy corresponding to the O(1D)+C2H6 reaction (140.7 kcal/mol above C2H5OH), the predicted branching ratios for the production of CH3, C2H5, and H2 are in qualitative agreement with the result of a recent cross-molecular beam experiment. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 7452-7460 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reaction of OH with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. Both singlet and triplet potential energy surfaces predicted by the G2M method are presented. The reaction was shown to take place primarily over the singlet surface by two main channels producing HO2+Cl and HCl+O2(1Δ), with the former being dominant. The predicted total rate constant, kt=5.27×10−9 T1.03 exp (−40/T) cm3 molecule−1 s−1, and product branching ratios in the temperature range 200–500 K at P〈200 atm agree satisfactorily with experimental values. The computed branching ratios, k2/(k1+k2)=0.073 for HCl+1O2 and 0.045–0.048 for DCl+1O2 in the temperature range 200–500 K based on the recent experimental heat of formation for HO2 (4.0±0.8 kcal/mol) compare closely with the experimental values, 0.07±0.03 and 0.05±0.02, respectively. At higher temperatures (1000–2500 K), the branching ratios increase slightly to 0.084–0.137 and 0.061–0.111 for the OH and OD reactions, respectively. The rate constant for HO2+Cl and HCl+O2 production from OH+ClO in the temperature range, 500−2500 K, can be given by k1=3.4×10−13 T0.3 exp (725/T) and k2=5.85×10−19 T1.67 exp (1926/T) cm3 molecule−1 s−1, respectively. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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