Quantum mechanical reactive scattering theory

1986 ◽  
Vol 18 (9) ◽  
pp. 1101-1112 ◽  
Author(s):  
D. J. Kouri
Keyword(s):  
Scattering Theory ◽  
Quantum Mechanical ◽  
Reactive Scattering

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

Science ◽  
2012 ◽  
Vol 336 (6089) ◽  
pp. 1687-1690 ◽  
Author(s):  
Justin Jankunas ◽  
Richard N. Zare ◽  
Foudhil Bouakline ◽  
Stuart C. Althorpe ◽  
Diego Herráez-Aguilar ◽  
...  
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Minimum Energy ◽  
Angular Distributions ◽  
Quantum Mechanical ◽  
Minimum Energy Path ◽  
Reactive Scattering ◽  
Rotational Excitation ◽  
Reaction Products ◽  
Trajectory Calculations

When a hydrogen (H) atom approaches a deuterium (D2) molecule, the minimum-energy path is for the three nuclei to line up. Consequently, nearly collinear collisions cause HD reaction products to be backscattered with low rotational excitation, whereas more glancing collisions yield sideways-scattered HD products with higher rotational excitation. Here we report that measured cross sections for the H + D2 → HD(v′ = 4, j′) + D reaction at a collision energy of 1.97 electron volts contradict this behavior. The anomalous angular distributions match closely fully quantum mechanical calculations, and for the most part quasiclassical trajectory calculations. As the energy available in product recoil is reduced, a rotational barrier to reaction cuts off contributions from glancing collisions, causing high-j′ HD products to become backward scattered.

Implementation of the ABC Quantum Mechanical Reactive Scattering Program on the EGEE Grid Platform

2008 ◽  
pp. 1108-1120 ◽  
Author(s):  
Dimitrios Skouteris ◽  
Alessandro Costantini ◽  
Antonio Laganà ◽  
Gergely Sipos ◽  
Ákos Balaskó ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Reactive Scattering ◽  
Grid Platform

An MIMD strategy for quantum mechanical reactive scattering calculations

2000 ◽  
Vol 128 (1-2) ◽  
pp. 465-476 ◽  
Author(s):  
Yuri L. Volobuev ◽  
Donald G. Truhlar
Keyword(s):  
Quantum Mechanical ◽  
Reactive Scattering
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