|
|
QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
|
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
|
Computational Chemistry List --- QCPE Main --- About This Site
|
