VIBRATIONAL SPECTRA OF THE MLCl${_2}$ COMPLEX FROM THEORETICAL CALCULATIONS
Loading...
Date
2012
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The geometric and vibrational parameters (harmonic and anharmonic frequencies) of the MLCl${_2}$ [M= Mn, Fe, Co, Ni, Cu, Zn, Cd, Hg; L= Ethylenediamine (en)] donor-acceptor complexes have been studied by using HF and MPW1PW91+iop(3/76=00572004280)/gen methods. Binding, reorganization, atomization, HOMO-LUMO and ionization potential energies have also been calculated with the same method. SQM calculations have been performed by using anharmonic frequencies and experimental data. The obtained results were found to be in good agreement with the corresponding experimental findings.
Description
Author Institution: Department of Physics, Mustafa Kemal University, Hatay, Turkey, 31034 (email to B.C.: berna@mku.edu.tr)