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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section07
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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).
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