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QCMP172. QSCOMP: Program of the 57FE M\224ssbauer Quadrupole
Splitting Parameters Evaluation
by S. Constantinescu, Institute of Physics and Technology of Materials, P. O. Box Mg-07, Bucharest, Romania, and S. Calogero, Dipartimento di Chimica- Fisica, Universit\205 degli Studi di Venezia, 30123 Venezia, Italia QSCOMP calculates the lattice and valence-electron contributions to the electric field-gradient-tensor components and the corresponding M\224ssbauer quadrupole splitting parameters for the 57Fe isotope in a given molecular complex and/or crystalline structure. Lines of Code: 1897 FORTRAN 77 |