GAS PHASE STRUCTURE AND STABILITY OF COMPLEX FORMED BY H2O, NH3, H2S AND THEIR METHYL DERIVATIVES WITH THE CATION CO2+

Autor:	Kusumawardani, Cahyorini
Jazyk:	angličtina
Rok vydání:	2010
Předmět:	Condensed Matter::Materials Science Chemistry Physics::Atomic and Molecular Clusters Physics::Chemical Physics QD1-999
Zdroj:	Indonesian Journal of Chemistry, Vol 4, Iss 2, Pp 106-109 (2010) Indonesian Journal of Chemistry; Vol 4, No 2 (2004); 106-109
ISSN:	2460-1578 1411-9420
Popis:	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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::3427acb25ff86eae2201dec3d4a0fc13 https://jurnal.ugm.ac.id/ijc/article/view/21862 Zobrazit plný text záznamu