Calculation of the potential for interaction of particles with complex atomic structures.
We present a method for calculation of the potential and related physical quantities experienced by a particle traversing an aligned periodic complex atomic structure. Classical physics equations and the expansion of periodic functions as a Fourier series have been used for the calculation. Based on this method, we have developed the ECHARM program, which calculates one- and two-dimensional averaged physical quantities of interest along the main axes of any orthorhombic and tetragonal structure. For the case of cubic symmetry, the calculation holds for any orientation. Complex structures such as zeolites have been worked out to show the capability of the program.
Bagli
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INFN Sezione di Ferrara and Dipartimento di Fisica, Università degli Studi di Ferrara, Via Saragat 1, 44100 Ferrara, Italy.
Guidi
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Maisheev
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