کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1341073 | 1500295 | 2005 | 4 صفحه PDF | دانلود رایگان |

Density functional theory (DFT) is applied to calculating zero-field splitting (ZFS) parameters caused by spin–orbit coupling (SOC). We examine the behavior and tendency of the method by applying it to some basic molecules such as carbene, binuclear single-molecule magnet (SMM), etc. It shows the method has good accuracy but it fails in particular cases. We suggest applicable region of the method.
The zero-field splitting (ZFS) parameters of some basic molecules and a single-molecule magnet [Mn(III)Cu(II)(Br-sap)2Cl(MeOH)] are calculated with the density functional theory (DFT). The DFT is applied to calculating ZFS parameters caused by 1-electron spin-orbit coupling (SOC). The pure DFT methods are in good agreement with the high-precision CI or MCSCF methods.Figure optionsDownload as PowerPoint slide
Journal: Polyhedron - Volume 24, Issues 16–17, 17 November 2005, Pages 2238–2241