Journal
POLYHEDRON
Volume 66, Issue -, Pages 97-101Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2013.02.040
Keywords
Effective exchange integrals (J); DFT; Complete basis set (CBS) limit; Oxo-vanadium (VO)(7) ring complex
Categories
Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) [22108515]
- Japan Society for the Promotion of Science (JSPS) [23350064]
- JST, CREST
- Grants-in-Aid for Scientific Research [24655043, 24108721, 22108515, 21108006, 24655042, 11J06630] Funding Source: KAKEN
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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, the J values between oxo-vanadium units in a (VO)(7) ring 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 the J values 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 the J values 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 the J values of the (VO)(7) complex at the CBS limit. (C) 2013 Elsevier Ltd. All rights reserved.
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