STUDY OF LENNARD-JONES CLUSTERS: EFFECTS OF ANHARMONICITIES FAR FROM SADDLE POINTS

2008 ◽  
Vol 18 (01) ◽  
pp. 119-126
Author(s):  
L. Y. CHEN ◽  
N. J. M. HORING
Keyword(s):  
Complex Systems ◽  
Energy Landscape ◽  
Saddle Points ◽  
Three Dimensions ◽  
Lennard Jones ◽  
Transition Pathways

We study the transition pathways of a Lennard-Jones cluster of seven particles in three dimensions. Low lying saddle points of the LJ cluster, which can be reached directly from a minimum without passing through another minimum, are identified without any presumption of their characteristics, nor of the product states they lead to. The probabilities are computed for paths going from a given minimum to the surrounding saddle points. These probabilities are directly related to prefactors in the rate formula. This determination of the rate prefactors includes all anharmonicities, near or far from saddle points, which are pertinent in the very sophisticated energy landscape of LJ clusters and in many other complex systems.

Inelastic Electron Scattering from Valence Electrons in Aluminum

1976 ◽  
Vol 34 ◽  
pp. 462-463
Author(s):  
P. E. Batson ◽  
C. H. Chen ◽  
J. Silcox
Keyword(s):  
Electron Scattering ◽  
Single Scattering ◽  
Three Dimensions ◽  
Inelastic Electron ◽  
Weak Beam ◽  
Scattering Spectrum ◽  
Valence Electrons ◽  
Diffraction Patterns ◽  
Electronic Scattering

We wish to report in this paper measurements of the inelastic scattering component due to the collective excitations (plasmons) and single particlehole excitations of the valence electrons in Al. Such scattering contributes to the diffuse electronic scattering seen in electron diffraction patterns and has recently been considered of significance in weak-beam images (see Gai and Howie) . A major problem in the determination of such scattering is the proper correction for multiple scattering. We outline here a procedure which we believe suitably deals with such problems and report the observed single scattering spectrum.In principle, one can use the procedure of Misell and Jones—suitably generalized to three dimensions (qx, qy and #x2206;E)--to derive single scattering profiles. However, such a computation becomes prohibitively large if applied in a brute force fashion since the quasi-elastic scattering (and associated multiple electronic scattering) extends to much larger angles than the multiple electronic scattering on its own.

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