Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good ...Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.展开更多
First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, ...First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca2CrSbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99#B. The chromium contributes the most in the total magnetic moments. The results indicate that Ca2CrSbO6 is half-metallic.展开更多
基金The project was supported by the National Science Foundation (29773021) Provincial Educational Foundation of Jiangsu (98KJB150001).
文摘Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.
基金Supported by the Natural Science Foundation of China under Grant Nos. 10774053 and 2006CB921605
文摘First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca2CrSbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99#B. The chromium contributes the most in the total magnetic moments. The results indicate that Ca2CrSbO6 is half-metallic.
