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QCPM043. Ligand Field Calculations of Transition
Metal Ions in Low Symmetry C3v Fields
by Paul Hutta, Pennsylvania State University,
Ogontz Campus, Abington, Pennsylvania 19001
This program calculates and plots the quantum-mechanical energy levels of a one through nine "d"-electron configuration in a generalized C3v symmetry ligand field. At this time, spin-orbit and vibronic interactions are not included. The potential model includes two independent three-ligand rings, in addition to several axial ligands. Multi-electron energy states and eigenvectors are calculated for low- and high-spin states as a function of the ligand strength. The energies are then plotted against a field- strength parameter on the graphics screen. A hard copy of the energy-term diagram can also be obtained on a dot-matrix printer. System Requirements--Hardware: Optimum: 8086 or 80286 Processor 8087 or 80287 Coprocessor 640K RAM Hard Disk CGA Monochrome Epson-like Printer 360K Floppy Disk Minimum: 8088 Processor 384K RAM 360K Floppy Disk CGA Monochrome Epson-like Printer System Requirements--Software: MS DOS Operating System FORTRAN Compiler (Micosoft3.3FORTRAN Compiler) Graphics Software Subroutines ("Graphmatic" by Microcompatibles) FORTRAN (MS version 3.3) Lines of Code: 2473 |