Open AccessGAS PHASE STRUCTURE AND STABILITY OF COMPLEX FORMED BY H<sub>2</sub>O, NH<sub>3</sub>, H<sub>2</sub>S AND THEIR METHYL DERIVATIVES WITH THE CATION CO<sup>2+</sup>
Author(s) -
Cahyorini Kusumawardani
Publication year - 2010
Publication title -
indonesian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.273
H-Index - 14
eISSN - 2460-1578
pISSN - 1411-9420
DOI - 10.22146/ijc.21862
Subject(s) - chemistry , ab initio , gas phase , electronic correlation , computational chemistry , substituent , ab initio quantum chemistry methods , chemical stability , molecular orbital , hartree–fock method , binding energy , phase (matter) , crystallography , gaussian orbital , molecule , stereochemistry , atomic physics , physics , organic chemistry
Ab initio molecular orbital calculations at the Hartree-Fock-Self Consistent Field (HF-SCF) have been performed in order to determine the structure and gas phase energies of complex formed by the Lewis bases of H2O, NH3, H2S and their methyl derivatives with the cation Co2+. The relative basicities of the base studied depend on both the substituent. The gas-phase interaction energies computed by the SCF method including electron correlation Møller-Plesset 2 (MP2) dan Configuration Iteration (CI) were comparable in accuracy. The binding energies computed by these two methods reach the targeted chemical accuracy. Keywords: ab initio calculation, cobalt complex, structure stability