Critical analysis of the band-shape function of a molecular system imbedded in a host crystal: Application to F centers

West, J.; Lin, S. H.; Tsen, K. T.
November 1993
Journal of Chemical Physics;11/15/1993, Vol. 99 Issue 10, p7574
Academic Journal
We present an investigation of the accuracy of the saddle-point method in application to band-shape functions and find that it gives excellent results for most commonly encountered situations. We also present a comparison with a new improved short-time approximation which shows promise in applications. We use this new method to examine the behavior of the band-shape function in a distorted oscillator model. As an application, we have used these methods to explain the absorption and emission spectra of an F-center defect (a prototype defect system) in four different host crystals KCl, KI, KBr, and NaCl.


Related Articles

  • Effect of the vicinal character of substrate on nucleation of nanoislands in lattice-mismatched systems. Dubrovskii, V.; Zhang, X. // Technical Physics Letters;Sep2011, Vol. 37 Issue 9, p797 

    A model of the nucleation of three-dimensional nanoislands by the Stranski-Krastanov mechanism on a lattice-mismatched vicinal substrate is proposed. It is shown that the work of island formation at the step edge is a function of two variables: number of particles in the island and its aspect...

  • Saddlepoint distribution function approximations in biostatistical inference. Kolassa, J.E. // Statistical Methods in Medical Research;Jan2003, Vol. 12 Issue 1, p59 

    Applications of saddlepoint approximations to distribution functions are reviewed. Calculations are provided for marginal distributions and conditional distributions. These approximations are applied to problems of testing and generating confidence intervals, particularly in canonical...

  • Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. Henkelman, Graeme; Jónsson, Hannes // Journal of Chemical Physics;12/8/2000, Vol. 113 Issue 22 

    An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum energy path is large compared to the restoring force perpendicular to the path and when many images of the system are...

  • A climbing image nudged elastic band method for finding saddle points and minimum energy paths. Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes // Journal of Chemical Physics;12/8/2000, Vol. 113 Issue 22 

    A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top...

  • Extensions to Confidence Region Calculations For the Path of Steepest Ascent. Sztendur, Ewa M.; Diamond, Neil T. // Journal of Quality Technology;Jul2002, Vol. 34 Issue 3, p289 

    Presents a method for augmenting the original design in situations where the path of steepest ascent has not been determined precisely. Summary of regression results using modified design; Development of a criterion for adding a number of points to the design in order to improve the estimation...

  • Bifurcations of Rough Heteroclinic Loops with Three Saddle Points. Jin Yin Lai; Zhu De Ming // Acta Mathematica Sinica;2002, Vol. 18 Issue 1, p199 

    In this paper,we study the bifurcation problems of rough heteroclinic loops connecting three saddle points for higher-dimensional system.Under some transversal conditions and the nontwisted condition,the existence,uniqueness,and incoexistence of the 1-heteroclinic loop with three or two ...

  • Binary nucleation kinetics. IV. Directional properties and cluster concentrations at the saddle... Wilemski, Gerald // Journal of Chemical Physics;4/1/1999, Vol. 110 Issue 13, p6451 

    Part IV. Studies the directional properties and cluster concentrations at the saddle point. Magnitude and direction of nucleation flux at the saddle point; Steady state saddle point nucleation rate; Stauffer's formula for the steady state rate of binary nucleation.

  • Direction of the nucleation current through the saddle point in the binary nucleation theory and the saddle point avoidance. Berezhkovskii, L. M.; Zitserman, V. Yu. // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3331 

    Careful analysis and reexamination of Stauffer’s theory of homogeneous binary nucleation is carried out. The possibility of deviation from Stauffer’s formula for the direction of nucleation current through the saddle point is indicated. We obtained the improved expression for the...

  • A new technique to calculate steepest descent paths in flexible polyatomic systems. Ulitsky, Alexander; Elber, Ron // Journal of Chemical Physics;1/15/1990, Vol. 92 Issue 2, p1510 

    Presents an algorithm for calculating steepest descent paths (SDP) in flexible polyatomic systems (FPS). Difficulties in calculating SDP for FPS; Basis of the algorithm; Essence of the method.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics