THE INTERACTION OF Co2+-AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS | Zendy

Harno Dwi Pranowo | Zendy; Foliatini Foliatini | Zendy; Karto Wijaya | Zendy

Open Access

THE INTERACTION OF Co<sup>2+</sup>-AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS

Author(s) -

Harno Dwi Pranowo,

Foliatini Foliatini,

Karto Wijaya

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.21916

Subject(s) - chemistry , ab initio , basis set , electronic correlation , basis (linear algebra) , charge (physics) , yield (engineering) , ammonia , atomic physics , electron , series (stratigraphy) , electron transfer , computational chemistry , molecule , thermodynamics , quantum mechanics , density functional theory , physics , geometry , paleontology , mathematics , organic chemistry , biology

Research on comparison between Hartree-Fock method and electron correlation methods as well as the effect of size of basis sets on representing interaction of Co 2+- NH3 observed from complex energy parameters and optimum geometric parameters have been carried out.The first step is screening basis sets based on charge transfer effect and BSSE value. The selected basis set does not yield charge transfer at 1,4 A < + − 2 Co N r < 8 A, and yield small BSSE value. Electron correlation methods used are Moller-Plesset order 2 (MP2), Moller-Plesset order 3 (MP3), Configuration Interaction, Doubles (CID), dan Configuration Interaction, Singles and Doubles (CISD) whereas the basis set used is the result of the screening. LANL2DZ ECP−6-31G* and LANL2DZ ECP−6-311++G(3df,3pd) basis sets are used with Unrestricted Hartree-Fock (UHF) and Moller-Plesset order 2 (MP2) methods to study the effect of size of basis sets.The result of the research showed that the best basis set is LANL2DZ ECP for Co 2+ and 6-31G* for NH3. The application of electron correlation method and large basis set can increase the quality of interaction representation of Co 2+ - NH3. Moller-Plesset (MP) perturbation method gives larger contribution

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