A Comparison of the Isotope Effect for the N + N2 Reaction Calculated on Two Potential Energy Surfaces

The atom-diatom time independent quantum reactive scattering program ABC implemented on the COMPCHEM section of the EGEE computing Grid has been used to compute isotope effects for the nitrogen atom - nitrogen molecule reactions. Exact J= 0 quantum scattering calculations were performed for both the 14N + 28N 2 and 14N + 30N 2 reactions on two different potential energy surfaces. Related reaction thresholds, reactive resonances and product distributions are discussed. J-shifting thermal rate coefficients are also calculated for a comparison with the experiment.

[1]  David W. Schwenke,et al.  Reactive Resonances in N+N2 Exchange Reaction , 2003 .

[2]  Antonio Laganà,et al.  A rotating bond order formulation of the atom diatom potential energy surface , 1991 .

[3]  Antonio Laganà,et al.  The largest angle generalization of the rotating bond order potential: The H+H2 and N+N2 reactions , 1995 .

[4]  Antonio Laganà,et al.  Deactivation of vibrationally excited nitrogen molecules by collision with nitrogen atoms , 1987 .

[5]  E. Garcia,et al.  Effect of Varying the Transition State Geometry on N + N2 Vibrational Deexcitation Rate Coefficients , 1997 .

[6]  L. Ruest.  The Cotton Effects of Conjugated Homoannular Dienes. I. The Non-generality of the Rule of Moscowitz' , 1972 .

[7]  Osvaldo Gervasi,et al.  On the Structuring of the Computational Chemistry Virtual Organization COMPCHEM , 2006, ICCSA.

[8]  R. A. Back,et al.  THE REACTIONS OF ACTIVE NITROGEN WITH N15O AND N215 , 1962 .

[9]  Joel M. Bowman,et al.  Approximate Time Independent Methods for Polyatomic Reactions , 2000 .

[10]  G. Schatz.  Quantum reactive scattering using hyperspherical coordinates: Results for H+H2 and Cl+HCl , 1988 .

[11]  D. Manolopoulos,et al.  ABC: a quantum reactive scattering program , 2000 .

[12]  David Taniar,et al.  Computational Science and Its Applications - ICCSA 2006, International Conference, Glasgow, UK, May 8-11, 2006, Proceedings, Part I , 2006, ICCSA.

[13]  Antonio Laganà,et al.  Potential energy representations in the bond order space , 1992 .

[14]  Antonio Laganà,et al.  The effect of N+N2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions , 1994 .

[15]  Ernesto Garcia,et al.  Modeling the global potential energy surface of the N + N2 reaction from ab initio data. , 2008, Physical chemistry chemical physics : PCCP.

[16]  Carlo Petrongolo,et al.  MRD-CI quartet potential surfaces for the collinear reactions N(4Su)+N2(X1Σg+, A3Σu+, and B3Πg) , 1989 .

[17]  Joel M. Bowman,et al.  Reduced dimensionality theory of quantum reactive scattering , 1991 .

[18]  Harry Partridge,et al.  Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface , 2003 .

[19]  Richard K. Lyon.  Search for the N–N2 Exchange Reaction , 1972 .

[20]  Antonio Laganà,et al.  Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms. Effects on non-equilibrium vibrational distribution and dissociation rates of nitrogen under electrical discharges , 1992 .

[21]  A. Lifshitz,et al.  Kinetics of the Homogeneous Exchange Reaction: 14–14N2+15–15N2⇋214— 15N2. Single‐Pulse Shock‐Tube Studies , 1967 .

[22]  Carlo Petrongolo,et al.  MRD-CI ground state geometry and vertical spectrum of N3 , 1988 .