Energetics and Electronic Properties of a Neutral Diuranium Molecule Encapsulated in C90 Fullerene
β Scribed by Xing Dai; Yan Meng; Minsi Xin; Fengting Wang; Dehou Fei; Mingxing Jin; Zhigang Wang; Ruiqin Zhang
- Book ID
- 118280669
- Publisher
- Elsevier
- Year
- 2012
- Weight
- 308 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1876-6196
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π SIMILAR VOLUMES
Momentum densities for the Nz molecule are investigated. Differences between the ground state and low-lying excited states as well as the effects of ionization are discussed. The densities are calculated by taking Fourier tmnsforms of natural spin orbitals of wavefunctions calculated in a minimal ba
Density functional theory (DFT) calculations on the tetranuclear Ni(II) complex [Ni 4 (C 5 H 11 O 3 ) 4 (CH 3 CN) 4 ](NO 3 ) 4 Γ 1.33NaNO 3 , have been made in order to explain the exchange magnetic phenomenon. Two ferromagnetic exchange coupling constants were found (J 1 ΒΌ ΓΎ13:27 cm Γ1 and J 2 ΒΌ ΓΎ1