DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex
DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex
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氧钒环络合物完全基组极限下有效交换积分的 DFT 计算
DOI：
10.1016/j.poly.2013.02.040
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发表时间：
2013
期刊：
影响因子：
2.6
通讯作者：
H. Oshio and K. Yamaguchi
中科院分区：
文献类型：
--
作者：
Y. Kitagawa;T. Matsui;N. Yasuda;H. Hatake;T. Kawakami;S. Yamanaka;M. Nihei;M. Okumura;H. Oshio and K. Yamaguchi
A new scheme for calculations of effective exchange integral (J) values at the complete basis set (CBS) limit is proposed based on an extrapolation method of the total energy and an approximate spin projection (AP) method. By using the scheme, theJvalues between oxo-vanadium units in a (VO)7ring complex at the CBS limit are calculated with several hybrid density functional theory (DFT) functional sets that are BHandHLYP, B3LYP and CAM-B3LYP. The calculated results indicate that theJvalues at the CBS limit with BHandHLYP reproduces the experimental result well. In addition, some basis sets such as Dunning’s correlation-consistent polarized valence, Pople series and def2 series are also examined to elucidate which basis function reproduces theJvalues at the CBS limit. The results indicate that the basis sets that are larger than 6-31+G∗level are at least required to reproduce theJvalues of the (VO)7complex at the CBS limit.
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DOI：
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发表时间：
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期刊：
影响因子：
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作者：
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作者：
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