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The Green function method and the chemisorption theory of Einstein and Schrieffer are used to calculate the chemisorption energies of and on the multilayer segregated Ni-Cu disordered binary alloy within the many-coupled self-consistent coherent potential approximation. In general cases, the chemisorption-induced surface segregation can change the surface component and the chemisorption property to varying degrees. When the mutual influence of chemisorption and multilayer segregation is considered, the changes appear slightly mild. The chemisorption energy for depends sensitively on coverage θ, and decreases with increasing θ. [ABSTRACT FROM AUTHOR]

Examines a multipolar model for collisional quantum interference (CQI) on rotational energy transfer. Development of the CQI model in a diatom-diatom system; Reference to the time-dependent perturbation theory and multipolar interaction potential; Interrelation between differential and integral interference angles.

Theoretical studies of the dynamics of the abstraction reaction, H' + HBr (v=0,j=0) --> H'H + Br, have been performed with quasiclassical trajectory method (QCT) on a new ab initio potential energy surface (Y. Kurosaki and T. Takayanagi, private communication). The calculated QCT cross sections are in good agreement with earlier quantum wave packet results over most of the collision energy range from 0.1 to 2.6 eV, and the state-resolved rotational distributions of the product H'H molecule are quantitatively consistent with the experimental results. Comparisons of the QCT-calculated rotational-state-resolved cross sections on different potential energy surfaces show that the characteristics of the potential energy surface in the region far away from the minimum energy path have a large influence on the title abstraction reaction dynamics, and the indirect reactions that do not follow the minimum energy path have little influence on the differential cross sections (DCS). The DCSs are mainly governed by the direct reactions that do follow the minimum energy path, at both low and high collision energies. The degree of the rotational alignment of the product H'H molecule is strong at high collision energies, which means that the influence of the indirect reactions on the product rotational alignment is negligible, whereas the distribution of P(varphi(r)) is sensitive to the indirect reactions at high collision energies. With increasing collision energy, the polarization of the product rotational angular momentum decreases and the molecular rotation of the product prefers an in-plane reaction mechanism rather than the out-of-plane mechanism.