A semiclassical treatment of the ℓ-j correlation in atom-diatom collisions.
The explicit consideration of the vector correlations is an essential step when it comes to determining the mechanism of chemical reactions. Usual vector correlations involve initial and final relative velocity vectors and rotational angular momenta. However, the correlation between the orbital, ℓ, and rotational, j, angular momenta has seldom received any attention. In this article, we present a semiclassical methodology capable of describing the ℓ-j correlation that may serve as a connection between the quantum and quasiclassical treatments. Using the scattering matrix in the orbital angular momentum representation, the ℓ-j correlation is expressed as a probability density function of the angle formed by both vectors. This technique is exemplified through the H + D2 reaction and its accuracy is appraised by comparing with results derived from calculations based on quasiclassical trajectories.
Departamento de Química Física, Facultad de Química, Universidad de Salamanca, 37008 Salamanca, Spain.
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J
Aldegunde
Departamento de Química Física, Facultad de Química, Universidad de Salamanca, 37008 Salamanca, Spain.
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González-Sánchez
Departamento de Química Física I, Facultad de Química, Universidad Complutense de Madrid, 28040 Madrid, Spain.
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Jambrina
Departamento de Sistemas y Recursos naturales (Química y Bioquímica) ETS de Ingenieros de Montes, Universidad Politécnica de Madrid, 28040 Madrid, Spain.
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Sáez-Rábanos
Departamento de Química Física I, Facultad de Química, Universidad Complutense de Madrid, 28040 Madrid, Spain.
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FJ
Aoiz