Abstract
The thermal rate constants for the N +N 2 gas-phase reaction have been calculated using the quasiclassical semiclassical and reduced dimensionality quantum methods. The improvement of semiclassical over quasiclassical calculations (with respect to quantum ones) is significant.
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References
Laganá, A., Pacifici, L., Skouteris, D.: A time dependent study of the nitrogen atom nitrogen molecule reaction. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds.) ICCSA 2004. LNCS, vol. 3044, pp. 357–365. Springer, Heidelberg (2004)
Giordano, D., Maraffa, L.: Proceedings of the AGARD-CP-514 Symposium in Theoretical and Experimental Method in Hypersonic Flows, vol. 26, p. 1 (1992)
Capitelli, M.: Non-equilibrium vibrational kinetics. Springer, Berlin (1986); Capitelli, M., Barsdley, J. N.: Non-equilibrium processes in partially ionized gas. Plenum, New York (1990); Armenise, I., Capitelli, M., Garcia, E., Gorse, C., Laganá, A., Longo, S.: Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms. Effects on non-equilibrium vibrational distribution and dissociation rates of nitrogen under electrical discharges. Chem. Phys. Letters. 200, 597–604 (1992)
Esposito, F., Capitelli, M.: Quasiclassical molecular dynamic calculations of vibrationally and rotationally state selected dissociation cross-section N+ N2 (v, j) → 3N. Chem. Phys. Letters 302, 49–54 (1999)
Balucani, N., Alagia, M., Cartechini, L., Casavecchia, P., Volpi, G.G., Sato, K., Takayanagi, T., Kurosaki, Y.: Cyanomethylene Formation from the Reaction of Excited Nitrogen Atoms with Acetylene: A Crossed Beam and ab Initio Study. J. Am. Chem. Soc. 122(18), 4443–4450 (2000); Balucani, N., Alagia, M., Carte-chini, L., Casavecchia, P., Volpi, G.G.: Observation of Nitrogen-Bearing Organic Molecules from Reactions of Nitrogen Atoms with Hydrocarbons: A Crossed Beam Study of N(2D) + Ethylene. J. Phys. Chem. A. 104, 5655–5659 (2000)
Bar Nan, E., Lifshitz, A.: Kinetics of the Homogeneous Exchange Reaction: 14 − 14N2 +15 − 15 N2 \({\rightleftharpoons}\) 214 − 15N2. Single-Pulse Shock-Tube Studies. J. Chem. Phys. 47, 2878–2888 (1969)
Laganá, A., Garcia, E.: Temperature dependence of N + N 2rate coefficients. J. Phys. Chem. 98, 502–507 (1994)
Wang, D., Stallcop, J.R., Huo, W.M., Dateo, C.E., Schwenke, D.W., Partridge, H.: Quantal study of the exchange reaction for N + N 2using an ab initio potential energy surface. J. Chem. Phys. 118, 2186–2189 (2003)
Laganaá, A., Ochoa de Aspuru, G., Garcia, E.: Temperature dependence of quasi-classical and quantum rate coecients for N + N2. Technical report AIAA, 94–1986 (1994)
Storchi, L., Manuali, C., Gervasi, O., Vitillaro, G., Laganá, A., Tarantelli, F.: Linear algebra computation benchmarks on a model grid platform. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2658, pp. 297–306. Springer, Heidelberg (2003)
Gervasi, O., Laganá, A.: SIMBEX: a portal for the a priori simulation of crossed beam experiments. Future Generation of Computer systems 20, 703–715 (2004)
Laganá, A., Garcia, E., Gervasi, O.: Improved infinite order sudden cross sections for the Li + HF reaction. J. Chem. Phys. 89, 7238–7241 (1988)
Baraglia, V., Ferrini, R., Laforenza, D., Laganá, A.: An optimized task-farm model to integrate reduced dimensionality Schrdinger equations on distributed memory architectures. Future Generation of Computer Systems 15, 497–512 (1999)
Yammamoto, T., Miller, W.H.: Semiclassical calculation of thermal rate constants in full cartesian space: The benchmark reaction D + H 2 — DH + H. J. Chem. Phys. 118, 2135–2152 (2003)
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Lago, N.F., Laganà, A., Garcia, E., Gimenez, X. (2005). Thermal Rate Coefficients for the N + N 2 Reaction: Quasiclassical, Semiclassical and Quantum Calculations. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2005. ICCSA 2005. Lecture Notes in Computer Science, vol 3480. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11424758_113
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DOI: https://doi.org/10.1007/11424758_113
Publisher Name: Springer, Berlin, Heidelberg
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