Abstract
Statistical techniques constitute useful approaches to investigate atom-diatom reactions mediated by insertion dynamics which involves complex-forming mechanisms. Different capture schemes based on energy considerations regarding the specific diatom rovibrational states are suggested to evaluate the corresponding probabilities of formation of such collision species between reactants and products in an attempt to test reliable alternatives for computationally demanding processes. These approximations are tested in combination with a statistical quantum mechanical method for the S + H2(v = 0,j = 1) → SH + H and Si + O2(v = 0,j = 1) → SiO + O reactions, where this dynamical mechanism plays a significant role, in order to probe their validity.
Graphical abstract
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
J.C. Light, J. Chem. Phys. 40, 3221 (1964)
P. Pechukas, J.C. Light, J. Chem. Phys. 42, 3281 (1965)
J.C. Light, J. Lin, J. Chem. Phys. 43, 3209 (1965)
J. Lin, J. Light, J. Chem. Phys. 45, 2545 (1966)
P. Pechukas, J.C. Light, C. Rankin, J. Chem. Phys. 44, 794 (1966)
R.A. White, J.C. Light, J. Chem. Phys. 55, 379 (1971)
W.H. Miller, J. Chem. Phys. 52, 543 (1970)
J.C. Light, Discuss. Faraday Soc. 44, 14 (1967)
W.B. Miller, S.A. Safron, D.R. Herschbach, Discuss. Faraday Soc. 44, 108 (1967)
S. Safron, N. Weinstein, D. Herschbach, J. Tully, Chem. Phys. Lett. 12, 564 (1972)
W.H. Miller, J. Chem. Phys. 65, 2216 (1976)
E. Pollak, P. Pechukas, J. Chem. Phys. 70, 325 (1979)
E.J. Rackham, F. Huarte-Larrañaga, D.E. Manolopoulos, Chem. Phys. Lett. 343, 356 (2001)
E.J. Rackham, T. González-Lezana, D.E. Manolopoulos, J. Chem. Phys. 119, 12895 (2003)
T. González-Lezana, Int. Rev. Phys. Chem. 26, 29 (2007)
S.Y. Lin, H. Guo, J. Chem. Phys. 120, 9907 (2004)
S.Y. Lin, H. Guo, J. Chem. Phys. 122, 074304 (2005)
S.Y. Lin, H. Guo, J. Phys. Chem. A 108, 10066 (2004)
S.Y. Lin, E.J. Rackham, H. Guo, J. Phys. Chem. A 110, 1534 (2006)
F.J. Aoiz, V. Sáez Rábanos, T. González-Lezana, D.E. Manolopoulos, J. Chem. Phys. 126, 161101 (2007)
F.J. Aoiz, T. González-Lezana, V. Sáez Rábanos, J. Chem. Phys. 127, 174109 (2007)
F.J. Aoiz, T. González-Lezana, V.S. Rábanos, J. Chem. Phys. 129, 094305 (2008)
P. Bargueño, P.G. Jambrina, J.M. Alvariño, M.L. Hernández, F.J. Aoiz, M. Menéndez, E. Verdasco, T. González-Lezana, J. Phys. Chem. A 113, 14237 (2009)
J. Mayneris, A. Saracibar, E.M. Goldfield, M. González, E. García, S.K. Gray, J. Phys. Chem. A 110, 5542 (2006)
P. Larrégaray, L. Bonnet, J.-C. Rayez, J. Phys. Chem. A 110, 1552 (2006)
P. Larrégaray, L. Bonnet, Comput. Theor. Chem. 990, 18 (2012)
L. Bañares, F.J. Aoiz, P. Honvault, J.-M. Launay, J. Phys. Chem. A 108, 1616 (2004)
S.-H. Lee, K. Liu, Appl. Phys. B 71, 627 (2000)
S.-H. Lee, K. Liu, J. Phys. Chem. A 102, 8637 (1998)
F. Dayou, A. Spielfiedel, J. Chem. Phys. 119, 4237 (2003)
F. Dayou, W.-Ü.L. Tchang-Brillet, M. Monnerville, J. Chem. Phys. 123, 084306 (2005)
F. Dayou, P. Larrégaray, L. Bonnet, J.-C. Rayez, P.N. Arenas, T. González-Lezana, J. Chem. Phys. 128, 174307 (2008)
P. Bargueño, T. González-Lezana, P. Larrégaray, L. Bonnet, J.-C. Rayez, Phys. Chem. Chem. Phys. 9, 1127 (2007)
P. Bargueño, T. González-Lezana, P. Larrégaray, L. Bonnet, J.-C. Rayez, M. Hankel, S.C. Smith, A.J.H.M. Meijer, J. Chem. Phys. 128, 244308 (2008)
P. Larrégaray, L. Bonnet, J.-C. Rayez, J. Chem. Phys. 127, 084308 (2007)
Author information
Authors and Affiliations
Corresponding author
Additional information
Contribution to the Topical Issue “Atomic Cluster Collisions (7th International Symposium)”, edited by Gerardo Delgado Barrio, Andrey Solov’Yov, Pablo Villarreal, Rita Prosmiti.
Rights and permissions
About this article
Cite this article
Barrios, L., Rubayo-Soneira, J. & González-Lezana, T. Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions. Eur. Phys. J. D 70, 57 (2016). https://doi.org/10.1140/epjd/e2016-60714-8
Received:
Published:
DOI: https://doi.org/10.1140/epjd/e2016-60714-8