How many d orbitals are in the d sublevel? What are the four quantum numbers for each of the two electrons in a 4s orbital? How many 5d orbitals are there in an atom? Why does the s orbital fill before the p orbitals? If n=2, how many orbitals are possible? What is a hybrid or...
We study an impurity Anderson model with degenerate orbitals by means of the quantum Monte Carlo simulations. Calculating the effective Curie constant, we discuss how the magnitude and/or the anisotropy of the Hund coupling between degenerate orbitals affect the low temperature properties....
Density functional theory (DFT) calculations were performed for Td symmetrical structures with valence electron numbers sufficient for the full occupation of superatomic orbitals. Figure 1a, b show the molecular orbital levels obtained for Zn4, Zn10, Zn20, and Zn35. Owing to their high geometrical...
R. Takeda, S. Yamanaka, and K. Yamaguchi, "Fractional occupation numbers and spin density functional calculations of degenerate systems", Int. J. Quantum Chem., 93, 317 (2003).Takeda, R.; Yamanaka, S.; Yamaguchi, K., Fractional Occupation Numbers and Spin Density Functional Calculations of...