On the Differential Cross Sections in Complex-Forming Atom–Diatom Reactive Collisions

Bargueño, Pedro; González‐Lezana, Tomás

doi:10.1007/978-90-481-2985-0_3

Cited by 1 publication

(1 citation statement)

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“…The cross sections for the lowest of the energies under consideration (E c = 0.05 eV) is larger than the other case. The DCSs shown in the figure display a symmetric forwardbackward profile, a feature which is usually assigned to reactions proceeding via a complex-forming mechanism, 34,35 as suggested by the participation of the two deep wells of the PESs in the overall dynamics. The QCT results, shown in the mid panel of Fig.…”

Section: Differential Cross Sectionsmentioning

confidence: 90%

An accurate study of the dynamics of the C+OH reaction on the second excited 14A″ potential energy surface

Zanchet

González‐Lezana

Roncero

et al. 2012

The Journal of Chemical Physics

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Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface J. Chem. Phys. 138, 214306 (2013) The dynamics of the C( 3 P)+OH(X 2 ) → CO(a 3 )+H( 2 S) on its second excited potential energy surface, 1 4 A , have been investigated in detail by means of an accurate quantum mechanical (QM) time-dependent wave packet (TDWP) approach. Reaction probabilities for values of the total angular momentum J up to 50 are calculated and integral cross sections for a collision energy range which extends up to 0.1 eV are shown. The comparison with quasi-classical trajectory (QCT) and statistical methods reveals the important role played by the double well structure existing in the potential energy surface. The TDWP differential cross sections exhibit a forward-backward symmetry which could be interpreted as indicative of a complex-forming mechanism governing the dynamics of the process. The QM statistical method employed in this study, however, is not capable to reproduce the main features of the possible insertion nature in the reactive collision. The ability to stop individual trajectories selectively at specific locations inside the potential energy surface makes the QCT version of the statistical approach a better option to understand the overall dynamics of the process.

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Section: Differential Cross Sectionsmentioning

confidence: 90%