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367. QUADRUPOLE: A Mössbauer Point Charge Program
by S. Calogero, Laboratorio di Chimica e Tecnologia dei Radioelementi de C.N.R., Padova, Italy and C. D'Arrigo, Università de Catania, Catania, Italy QUADRUPOLE is a program particularly designed to simulate the Mössbauer parameters of low-spin iron(II) and tin(IV) systems with variable and fixed geometries. The program calculates the components of the traceless symmetric second-rank electric field gradient tensor by point-charge model and plots the quadrupole splittings and the asymmetry parameters vs. the angular distortion. No restriction exists with regard to input parameters: coordination number (up to 12), angular distortions from ideal geometry, relative or absolute partial quadrupole splitting values. FORTRAN IV Lines of Code: 720 Recommended Citation: S. Calogero and C. D'Arrigo, QCPE 11, 367 (1978). |