2013
DOI: 10.1063/1.4774026
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State-to-state quantum dynamics of the O(3P) + NH(X3Σ−) reaction on the three lowest-lying electronic states of HNO/HON

Abstract: The adiabatic state-to-state dynamics of the reaction between O((3)P) and NH(X(3)Σ(-)) has been investigated on three lowest-lying electronic states, namely, the X(1)A('), A(1)A("), and a(3)A(") states, using the recently developed global potential energy surfaces based on high level ab initio data. The reaction rate has contributions from all three states, with the largest coming from the triplet state. The rotational and vibrational degrees of freedom of the prominent NO product are highly excited, although … Show more

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Cited by 9 publications
(8 citation statements)
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“…Wang et al applied the TDWP method with both CC and CS approximations to calculate the overall reaction rate coefficient, finding that the CS approximation severely undervalues the reaction’s temperature dependence . When Baulch et al reviewed this reaction they fitted a new coefficient for eq that approximates both the low-temperature measurements of Adamson et al and the high-temperature measurements of Mertens et al Finally, Li et al used the QM and (MRCI + Q) methods with AVQZ basis set to calculate the rate coefficients of both reaction channels at 298 K, with an overall coefficient value close to several previous room-temperature measurements …”
Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning
confidence: 99%
“…Wang et al applied the TDWP method with both CC and CS approximations to calculate the overall reaction rate coefficient, finding that the CS approximation severely undervalues the reaction’s temperature dependence . When Baulch et al reviewed this reaction they fitted a new coefficient for eq that approximates both the low-temperature measurements of Adamson et al and the high-temperature measurements of Mertens et al Finally, Li et al used the QM and (MRCI + Q) methods with AVQZ basis set to calculate the rate coefficients of both reaction channels at 298 K, with an overall coefficient value close to several previous room-temperature measurements …”
Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning
confidence: 99%
“…Many of the rates proposed in databases for combustion [15] or astrochemistry (KIDA, http://kida.obs.u-bordeaux1.fr/) are based on TST at high temperature and finite pressure, even if these conditions are not fully relevant to many astrochemical environments. Many examples are vividly illustrated in chemical schemes showing the relative energies various asymptotic channels, reactants and products, TS and stable or meta-stable intermediates [72] [73].…”
Section: Transition Statesmentioning
confidence: 99%
“…This is in contrast to the N + OH and O + NH (on 3 A PES) reactions, in which the hot NO/OH have vibrational state distributions that are generally a monotonically decaying function of the vibrational quantum number. 57,58 The CN rotational state resolved ICSs at a collision energy of 0.10 eV are presented in Fig. 7.…”
Section: B Reaction Dynamicsmentioning
confidence: 99%
“…The behavior here is quite similar to the exothermic N + OH and O + NH reactions. 57,58 The total DCSs as a function of scattering angle for the title reaction at three collision energies are displayed in Fig. 8.…”
Section: B Reaction Dynamicsmentioning
confidence: 99%
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