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- W1996979345 abstract "The mechanisms for HO2+NO and its reverse reactions have been investigated by ab initio molecular orbital and transition-state theory calculations. The species involved have been optimized at the B3LYP/6-311+G(3df,2p) level and their energies refined by single-point calculations with the highest scheme of the modified Gaussian-2 method. Ab initio results show that formation of HO+NO2 from HO2+NO by the direct fragmentation of the peroxynitrous acid, HOONO intermediate, is predominant; the alternative path occurring by the isomerization of HOONO to HONO2 is 5.2 kcal/mol less favorable. The stepwise formation of HNO+O2 from HOONO is energetically unfavorable; the barriers for the direct H abstract reactions via singlet and triplet paths are found to be rather high also. Rate constant calculations show that the forward reaction is pressure independent below 10 atm; the reverse OH+NO2 reactions producing HONO2 and HOONO appear to be strongly pressure dependent; below 1 atm, the yield of HOONO from HO+NO2 is <2.5% at 300–400 K, it reaches 12.2% and 9.1%, respectively, at 300 and 400 K at 3.8×104 Torr pressure. The low- and high-pressure rate constants with He as a third-body for the formation of HOONO and HONO2 from the HO+NO2 reaction can be expressed by k0 (HOONO)=3.15×102 T−12.3 exp(−585/T), k0 (HONO2)=3.32×10−6 T−8.8 exp(−1569/T)cm6 molecule−2 s−1 and k∞ (HOONO)=1.71×10−10 T−0.24 exp(100/T) and k∞ (HONO2)=4.74×10−9 T−0.82 exp(21/T) cm3 molecule−1 s−1, respectively, in the temperature range of 200–2000 K. The unimolecular decomposition rate constant (in Ar) of HNO3 can be expressed as kd∞ (HNO3)=2.30×1023 T−2.27 exp(−26317/T) s−1 and kd0 (HNO3)=1.27×1015 T−6.55exp(−26038/T) cm3 molecule−1 s−1, respectively. The predicted values are all in close agreement with experimental data for both forward and reverse processes." @default.
- W1996979345 created "2016-06-24" @default.
- W1996979345 creator A5011722221 @default.
- W1996979345 creator A5074670422 @default.
- W1996979345 date "2003-11-07" @default.
- W1996979345 modified "2023-10-11" @default.
- W1996979345 title "<i>Ab initio</i> study of the HO2+NO reaction: Prediction of the total rate constant and product branching ratios for the forward and reverse processes" @default.
- W1996979345 cites W142472065 @default.
- W1996979345 cites W1498036415 @default.
- W1996979345 cites W1968752353 @default.
- W1996979345 cites W1968843320 @default.
- W1996979345 cites W1970549136 @default.
- W1996979345 cites W1972051159 @default.
- W1996979345 cites W1972197817 @default.
- W1996979345 cites W1972467262 @default.
- W1996979345 cites W1981021569 @default.
- W1996979345 cites W1982847298 @default.
- W1996979345 cites W1987066742 @default.
- W1996979345 cites W1991995052 @default.
- W1996979345 cites W1992684098 @default.
- W1996979345 cites W1997785740 @default.
- W1996979345 cites W2002238187 @default.
- W1996979345 cites W2004979838 @default.
- W1996979345 cites W2006294135 @default.
- W1996979345 cites W2013936454 @default.
- W1996979345 cites W2014767176 @default.
- W1996979345 cites W2015468862 @default.
- W1996979345 cites W2016729768 @default.
- W1996979345 cites W2017145185 @default.
- W1996979345 cites W2017622302 @default.
- W1996979345 cites W2021395127 @default.
- W1996979345 cites W2022971829 @default.
- W1996979345 cites W2023271753 @default.
- W1996979345 cites W2023687210 @default.
- W1996979345 cites W2024937237 @default.
- W1996979345 cites W2025316319 @default.
- W1996979345 cites W2027463533 @default.
- W1996979345 cites W2027893566 @default.
- W1996979345 cites W2029691522 @default.
- W1996979345 cites W2030367040 @default.
- W1996979345 cites W2039220499 @default.
- W1996979345 cites W2042321058 @default.
- W1996979345 cites W2042729399 @default.
- W1996979345 cites W2045243145 @default.
- W1996979345 cites W2051526343 @default.
- W1996979345 cites W2052799646 @default.
- W1996979345 cites W2052945700 @default.
- W1996979345 cites W2053207160 @default.
- W1996979345 cites W2054829374 @default.
- W1996979345 cites W2056863715 @default.
- W1996979345 cites W2058027999 @default.
- W1996979345 cites W2060262631 @default.
- W1996979345 cites W2060809271 @default.
- W1996979345 cites W2062306742 @default.
- W1996979345 cites W2063424384 @default.
- W1996979345 cites W2067507116 @default.
- W1996979345 cites W2071687740 @default.
- W1996979345 cites W2071799644 @default.
- W1996979345 cites W2074195983 @default.
- W1996979345 cites W2074612689 @default.
- W1996979345 cites W2075250207 @default.
- W1996979345 cites W2075635988 @default.
- W1996979345 cites W2076295416 @default.
- W1996979345 cites W2078086290 @default.
- W1996979345 cites W2078679929 @default.
- W1996979345 cites W2080037750 @default.
- W1996979345 cites W2081258257 @default.
- W1996979345 cites W2082249977 @default.
- W1996979345 cites W2083350371 @default.
- W1996979345 cites W2089499147 @default.
- W1996979345 cites W2093616594 @default.
- W1996979345 cites W2093767263 @default.
- W1996979345 cites W2094977838 @default.
- W1996979345 cites W2096509468 @default.
- W1996979345 cites W2143981217 @default.
- W1996979345 cites W2160580913 @default.
- W1996979345 cites W2205810691 @default.
- W1996979345 cites W2319317212 @default.
- W1996979345 cites W2950589402 @default.
- W1996979345 doi "https://doi.org/10.1063/1.1619373" @default.
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