THE INTERACTION OF Co<sup>2+</sup>-AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS
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 set...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2010-06-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21916 |
| Summary: | 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 Å |
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| ISSN: | 1411-9420 2460-1578 |