A comparison of the isotope effect for the N + N2 reaction calculated on two potential energy surfaces

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 5072 LNCS, Issue PART 1, 2008, Pages 1081-1093

  Rampino, Sergio ^a   Skouteris, Dimitris ^a   Laganà, Antonio ^a   Garcia, Ernesto ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

Isotope effect; Nitrogen exchange reaction; Quantum dynamics and kinetics; Reactive resonances; Reactive scattering

Indexed keywords

ATOMIC PHYSICS; ATOMS; CARRIER MOBILITY; CHEMICAL REACTIONS; GRID COMPUTING; ISOTOPES; LIGHT SCATTERING; NITROGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; REACTION KINETICS; RESONANCE; SCATTERING;

COMPUTING GRIDS; ISOTOPE EFFECT; ISOTOPE EFFECTS; NITROGEN ATOMS; NITROGEN MOLECULES; PRODUCT DISTRIBUTIONS; QUANTUM DYNAMICS AND KINETICS; QUANTUM REACTIVE; QUANTUM SCATTERINGS; RATE COEFFICIENTS; REACTION THRESHOLDS; REACTIVE RESONANCES; REACTIVE SCATTERING; SHIFTING;

SURFACE REACTIONS;

EID: 53749104480     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-540-69839-5_82     Document Type: Conference Paper

References (23)

1. 2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions. Chem. Phys. Lett. 227, 157-163 (1994)
2. Armenise, I., Capitelli, M., Garcia, E., Gorse, C., Laganà, 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. Lett. 200, 597-604 (1992)
3. Skouteris, D., Castillo, J.F., Manolopoulos, D.E.: ABC: a, quantum reactive scattering program. Comp. Phys. Comm. 133, 128-135 (2000)
4. 2. Theoretical Chemistry and Computational Modeling European Master Thesis, Università di Perugia (2007)
5. Enabling Grids for E-Science in Europe, http://www.eu-egee.org
6. Laganà, A., Riganelli, A., Gervasi, O.: On the structuring of the computational chemistry Virtual Organization COMPCHEM. in: Gavrilova, M.L., Gervasi, O., Kumar, V., Tan, C.J.K., Taniar, D., Laganà, A., Mun, Y., Choo, H. (eds.) ICCSA 2006. LNCS, vol. 3980, pp. 665-674. Springer, Heidelberg (2006)
7. 2 and Cl + HCl. Chem. Phys. Lett. 150, 92-98 (1988)
8. Laganà, A., Garcia, E., Ciccarelli, L.: Deactivation of vibrationally excited nitrogen molecules by collision with nitrogen atoms. J. Phys. Chem. 91, 312-314 (1987)
9. 3. J. Mol. Struct. 175, 215-220 (1988)
10. g). J. Mol. Struct (Teochem.) 202, 135-142 (1989)
11. 2 reactions. J. Chem. Phys. 103, 5410-5416 (1995)
12. Laganà, A.: A rotating bond order formulation of the atom diatom potential energy surface. J. Chem. Phys. 95, 2216-2217 (1991)
13. Laganà, A., Ferraro, G., Garcia, E., Gervasi, O., Ottavi, A.: Potential energy representations in the bond order space. Chem. Phys. 168, 341-348 (1992)
14. 2 vibrational deexcitation rate coefficients. J. Phys. Chem. A 101, 4734-4740 (1997)
15. 2 using an ab initio potential energy surface. J. Chem. Phys. 118, 2186-2189 (2003)
16. 2 reaction from ab initio data. Phys. Chem. Chem. Phys. (accepted)
17. Werner, J.J., Knowles, P.J., Almlof, J., Amos, R.D., Berinng, A., Cooper, D.L., Deegan, M.J.O., Dobbyn, A.J., Eckert, F., Elbert, S.T., Hampel, C., Lindh, R., Lloyd, A.W., Meyer, W., Nicklass, A., Peterson, K., Pitzer, R., Stone, A.J., Taylor, P.R., Mura, M.E., Pulay, P., Schutz, M., Stoll, H., Thorsteinsson, T.: MOLPRO is a package of ab initio programs
18. 2 exchange reaction. Chem. Phys. Lett. 379, 132-138 (2003)
19. Bowman, J.M.: Reduced dimensionality theory of quantum reactive scattering. J. Phys. Chem. 95, 4960-4968 (1991)
20. Bowman, J.M.: Approximate time independent methods for polyatomic reactions. Lect. Notes in Chem., vol. 75, pp. 101-114 (2000)
21. 15. J. Phys. Chem. 66, 1362-1364 (1962)
22. 2. Single-pulse shock-tube studies. J. Chem. Phys. 47, 2878-2888 (1967)
23. 2 exchange reaction. Can. J. Chem. 50, 1433-1437 (1972)