期刊
MOLECULAR PHYSICS
卷 101, 期 13, 页码 2095-2102出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/0026897031000109266
关键词
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Multiconfigurational perturbation theory (CASPT2) and difference dedicated configuration interaction (DDCI) are applied to study the ferrimagnetic coupling in an oxamido-bridged Mn(II) Cu(II) molecular species. CASPT2 reproduces the experimental coupling very well. From the partition of the CASPT2 energy, the most important contributions to the coupling are established. Spin populations are calculated with DDCI. The successive improvement of the N-electron wave function allows us to analyse the contributions to the spin delocalization.
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