Determination Of Many-Body Effect Of [Co(NF13)�]2* (n=1-6) = Penentuan Pengaruh Badan-Banyak Pada Kompleks [Co(NH,),J2* (n=1-6) Berdasarkan Perhitungan Ab Initio

• Main Author: Perpustakaan UGM, i-lib
• Format: Article NonPeerReviewed
• Published: [Yogyakarta] : Universitas Gadjah Mada 2002
• Subjects: Jurnal i-lib UGM
• Online Access: https://repository.ugm.ac.id/17505/; http://i-lib.ugm.ac.id/jurnal/download.php?dataId=263
• Institution: Universitas Gadjah Mada

ABSTRACT The computational chemistry calculation to determine the stabilization energy and ligand-ligand repulsion energies of [Co (NH,,),J2' system was done by using LANL2DZ basis set for Coe' and 6-31G* basis set for NH, at the level theory of unrestricted Hartree-Fock (UHF). Result from the calculation shows that the larger number of NH3 ligand present in the complex give the effect of the lower average binding energy per ligand molecule, i.e. -503,29 kJ/mol for 1Co(NH1,J2* and then decrease to -338, 025 kJ/mol for octahedral [Co(NH.,)6)2* complex. A correlation between the number of ligand and the metal ion-ligand bond distance was studied. The result shows that the metal ion-ligand bond distance increases along with the larger number of the ligand. The calculation of average pair interaction energies between Coe' and NH, in Ito(NH,),J2+ complexes were done in order to determine the error possibility caused by the neglect of non-additivity contribution. The results indicate that the maximum relative error with respect to the pair potential, %AE.�,,, is 17,64 % 1Co(NH,)6rf complex, Keywords: unrestricted Hartree-Fock (UHF)