Complex generalized minimal residual algorithm for iterative solution of quantum‐mechanical reactive scattering equations

1992 ◽  
Vol 97 (11) ◽  
pp. 8322-8333 ◽  
Author(s):  
David C. Chatfield ◽  
Melissa S. Reeves ◽  
Donald G. Truhlar ◽  
Csilla Duneczky ◽  
David W. Schwenke
Keyword(s):  
Iterative Solution ◽  
Quantum Mechanical ◽  
Reactive Scattering ◽  
Residual Algorithm ◽  
Minimal Residual

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
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