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| Choosing the calculation method to calculate the quantitative index of organophosphorus extraction agent |
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Received:December 13, 2012
Revised:February 25, 2013
Accepted:February 26, 2013
Published Online:January 28, 2014
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| DOI： |
| KeyWord:The density functional method( DFT); Organophosphorus extraction agent; Basis set ;Quantum chemical calculation |
| Author | Institution |
| Chen Chu-Mei |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
| WEI Chang |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
| LI Xing-bin |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
| LI Chun-xiong |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
| Deng Zhi-gan |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
| LI Ming-ting |
Kunming University of Science and Tenchnology Faculty of Metallurgical and Energy Yunnan-Kunming |
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| Abstract: |
| With the development of the density functional method( DFT),the density functional method can provide the accurate microscopic structure information for materials, then it is widely used for calculating quantitative information. This paper reviews the basic framework and development process of the density functional theory briefly, introduced the method to selection basis set, discusses calculation results influenced by the the basis set. Optimized parameters of P215 calculated at the level of B3LYP/6-31 G(d,p), 6-31 G(d), 6-31G(d,p) ,6-31G(d) ,6-31 G. Investigate the different basis set effects the bond length, vibration frequency, total energy, CPU usage time .We found that bond length is not too sensitive on the calculation condition. The vibration frequency is more close to the experimental values calculate at the level of 6-31 G (d, p),and the total energy is lowest, the structure is the most stable, CPU consuming time is moderate.After calculation and analysis,we conclude that it is more appropriate to adopt B3LYP/6-31 G(d,p) method to research organophosphate extraction agent’s quantitative index, such as bond length, infrared spectrum, the frontier orbital distribution and so on . |
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