Three-vector correlation in statistical reactions: the role of the triatomic parity

• Published in: Physical chemistry chemical physics : PCCP Vol. 14; no. 28; pp. 9977 - 9987
• Main Authors: Jambrina, P. G, Aldegunde, J, de Miranda, M. P, Sáez-Rábanos, V, Aoiz, F. J
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 28.07.2012
• Subjects: Angular momentum; Chemistry; Correlation; Cross sections; Exact sciences and technology; General and physical chemistry; Mathematical models; Parity; Polarization; Rotational; Rotational states; Heterokontophyta; Polarization; Correlation; Differential cross section; Bacillariophyta; Methodology; Algae; Statistical model; Angular momentum; Reagents; Collision energy; Rotational states
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp41049d

This article presents a methodology for the determination of the k-j-k ′ three-vector correlation assuming a statistical model for atom-diatom reactions; k and k ′ are the reagent-approach and product-recoil directions, respectively, and j is the rotational angular momentum of the reagent diatomic. Although the polarization of reagent angular momentum is in most cases negligible, conservation of the triatomic parity imposes a certain polarization for some combinations involving low reagent and product rotational states. Statistical and quantum-mechanical polarization-dependent differential cross sections were calculated for the barrierless D + + H 2 ( v = 0, j ) → HD( v ′ = 0, j ′) + H + reaction. The agreement between the two is in most cases excellent, confirming the statistical character of the reaction at low and moderate collision energies. Parity conservation is important for some polarization moments characterizing 3-vector correlations in bimolecular reactions whose dynamics follows the statistical model.