LFP: A PC-program for ligand-field analysis of 3d(n) ions in O-h and lowersymmetries

Authors
Citation
K. Kurzak, LFP: A PC-program for ligand-field analysis of 3d(n) ions in O-h and lowersymmetries, COMPUT CHEM, 24(3-4), 2000, pp. 519-526
Citations number
38
Categorie Soggetti
Chemistry
Journal title
COMPUTERS & CHEMISTRY
ISSN journal
00978485 → ACNP
Volume
24
Issue
3-4
Year of publication
2000
Pages
519 - 526
Database
ISI
SICI code
0097-8485(200005)24:3-4<519:LAPFLA>2.0.ZU;2-H
Abstract
A modular and efficient version of PC program for calculating ligand-field parameters, i.e. crystal-field model (CFM) and angular overlap model (AOM) is presented. The LFP program is designed to calculate the Ligand-field par ameters of low symmetry transition metal complexes. It is based on the gene ral method for the analysis of central ion states distortion using group th eory. The program has not closed form. It will be extended, according to sp ectroscopic studies in our laboratory. It is written in FORTRAN language. ( C) 2000 Elsevier Science Ltd. All rights reserved.