oaioai:doaj.org/article:bb7987a28c944464972157116e5156d4

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

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Publication date
1 June 2010
Publisher
'Universitas Gadjah Mada'
Doi

    Abstract

    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 Co2+-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

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