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Abstract:

Our previously developed analytical infinite order sudden quantum theory of triatomic photodissociation is generalized to compute fragment internal energy distributions when the initial triatomic rotational state has K ≠ 0. The dependence of product rotational energy distributions on initial rotational and vibrational state is illustrated through model computations for the direct NOCl photodissociation from the ground to the T1(1 3A″) potential energy surface. The calculations consider all J,K ≤ 9 and employ a repulsive potential that is fit to ab initio computations. Comparisons of fragment rotational distributions with previous semiclassical approximations further elucidate the role of the mapping of the initial state bending wave function onto the fragment rotational distributions and the influence of parent rotations on this mapping. The infinite order sudden quantum-mechanical distributions exhibit a more complex structure, but upon thermal averaging they are already transformed at T = 3 K into fairly broad rotational distributions. The present theory readily permits the calculations of energy distributions for initial states of high J and K. © 1994 American Institute of Physics.

Registro:

Documento: Artículo
Título:Three-dimensional analytical infinite order sudden quantum theory for triatomic photodissociation: Dependence on initial rotational and vibrational state and on thermal averages for NOCl dissociation on T1(1 3A″) surface
Autor:Grinberg, H.; Williams, C.J.; Freed, K.F.
Filiación:James Franck Institute, Department of Chemistry, University of Chicago, Chicago, IL 60637, United States
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Univ. de Buenos Aires, Argentina
MCIC Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Argentina
Año:1994
Volumen:100
Número:12
Página de inicio:9215
Página de fin:9227
DOI: http://dx.doi.org/10.1063/1.467257
Título revista:The Journal of Chemical Physics
ISSN:00219606
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v100_n12_p9215_Grinberg.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v100_n12_p9215_Grinberg

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Citas:

---------- APA ----------
Grinberg, H., Williams, C.J. & Freed, K.F. (1994) . Three-dimensional analytical infinite order sudden quantum theory for triatomic photodissociation: Dependence on initial rotational and vibrational state and on thermal averages for NOCl dissociation on T1(1 3A″) surface. The Journal of Chemical Physics, 100(12), 9215-9227.
http://dx.doi.org/10.1063/1.467257
---------- CHICAGO ----------
Grinberg, H., Williams, C.J., Freed, K.F. "Three-dimensional analytical infinite order sudden quantum theory for triatomic photodissociation: Dependence on initial rotational and vibrational state and on thermal averages for NOCl dissociation on T1(1 3A″) surface" . The Journal of Chemical Physics 100, no. 12 (1994) : 9215-9227.
http://dx.doi.org/10.1063/1.467257
---------- MLA ----------
Grinberg, H., Williams, C.J., Freed, K.F. "Three-dimensional analytical infinite order sudden quantum theory for triatomic photodissociation: Dependence on initial rotational and vibrational state and on thermal averages for NOCl dissociation on T1(1 3A″) surface" . The Journal of Chemical Physics, vol. 100, no. 12, 1994, pp. 9215-9227.
http://dx.doi.org/10.1063/1.467257
---------- VANCOUVER ----------
Grinberg, H., Williams, C.J., Freed, K.F. Three-dimensional analytical infinite order sudden quantum theory for triatomic photodissociation: Dependence on initial rotational and vibrational state and on thermal averages for NOCl dissociation on T1(1 3A″) surface. 1994;100(12):9215-9227.
http://dx.doi.org/10.1063/1.467257