Rotating linear model

Hayes et al. designed a shared-memory parallel version of their bending-corrected rotating linear model (BCRLM) for calculating approximate quantum scattering results. The computational algorithms and their distribution are nearly identical to what has been presented and will not be repeated.274,282... 

We have not yet implemented the fully adiabatic theory represented by Equation 5. That theory bears some resemblance to the bending-corrected rotating linear model (BCRLM)(16-18). In this model a partial wave hamiltonian is given by... 

Hayes, E. F.J Walker, R. B. "Reactive differential cross sections in the rotating linear model reactions of fluorine atoms with hydrogen molecules and their isotopic variants, Zt. 

Reactive Resonances and Angular Distributions in the Rotating Linear Model... 

We use the Bending-Corrected Rotating Linear Model (BCRLM) to Investigate In detail the way In which resonances may affect the angular distribution of reaction products. Using a lifetime matrix method, we separate the resonant and direct parts of the S matrix, and from the direct part we obtain angular distributions In the absence of the resonance. When applied to the F+H2(v= 0) HF(v =2)+H reaction on the... 

In this paper, we will present a detailed analysis of the way In which resonances may affect the angular distribution of the products of reactive collisions. To do this, we have used an approximate three-dimensional (3D) quantum theory of reactive scattering (the Bending-Corrected Rotating Linear Model, or BCRLM) to generate the detailed scattering Information (S matrices) needed to compute the angular distribution of reaction products. We also employ a variety of tools, notably lifetime matrix analysis, to characterize the Importance of a resonance mechanism to the dynamics of reactions. 

Coupled channel methods for colllnear quantum reactive calculations are sufficiently well developed that calculations can be performed routinely. Unfortunately, colllnear calculations cannot provide any Insight Into the angular distribution of reaction products, because the Impact parameter dependence of reaction probabilities Is undefined. On the other hand, the best approximate 3D methods for atom-molecule reactions are computationally very Intensive, and for this reason. It Is Impractical to use most 3D approximate methods to make a systematic study of the effects of potential surfaces on resonances, and therefore the effects of surfaces on reactive angular distributions. For this reason, we have become Interested In an approximate model of reaction dynamics which was proposed many years ago by Child (24), Connor and Child (25), and Wyatt (26). They proposed the Rotating Linear Model (RLM), which Is In some sense a 3D theory of reactions, because the line upon which reaction occurs Is allowed to tumble freely In space. A full three-dimensional theory would treat motion of the six coordinates (In the center of mass) associated with the two... 

REACTIVE SCATTERING IN THE BENDING-CORRECTED ROTATING LINEAR MODEL... 

ABSTRACT. We review the theory and applications of the Bending-Corrected Rotating Linear Model (BCRLM) to problems in the quantum description of reactions between atoms and diatomic molecules. 

The rotating-linear model with corrections for bending zero-point energy (the BCRLM) has been applied recently, to reactions such as H+Ha and F+H2 by Walker and Hayes [12,13]. In this approach, collinear close-coupling calculations are performed using a hamiltonian which has had a centrifugal term, labelled by the orbital quantum number I, added to it. 

Bending Corrected Rotating Linear Model BCRLM Neglect Rotations Add bending (Q=0) zero-point energy n... 

Takayanagi, T. and Sato, S., The bending-corrected-rotating-linear-model calculations of the rate constants for the H -I- H2 reaction and its isotopic variants at low temperatures The effect of van der Waals well, J. Chem. Phys., 92, 2862, 1990. Balakrishnan, N., Forrey, R.C., and Dalgarno, A., Quenching of H2 vibrations in ultracold He and He collisions, Phys. Rev. Lett., 80, 3224, 1998. 

Distorted wave Born approximation Schatz, Miller, Tang and coworkers [81] Bending-corrected rotating linear model Bowman, Clary, Hayes, Walker and coworkers [69] ... 

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