Search results for "ab initio calculations"
showing 2 items of 62 documents
Crystal field and magnetism with Wannier functions: Rare-earth doped aluminum garnets
2015
Using the recently developed method we calculate the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then insert calculated parameters into the atomic-like Hamiltonian taking into account the electron-electron, spin-orbit and Zeeman interactions and determine the multiplet splitting by the crystal field as well as magnetic $\hat{g}$ tensors. We compare calculated results with available experimental data.
The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms
2006
Abstract The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO 4 2 − tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td⊃C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.