Article ID Journal Published Year Pages File Type
5384190 Chemical Physics Letters 2011 6 Pages PDF
Abstract
► Zero-field splitting formula is developed to calculate the spin-orbit contribution. ► We use Douglas-Kroll-Hess Hamiltonian and Møller-Plesset perturbation theory. ► The electron-correlation effects are very significant for SeS, Se2, and Te2.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Second-order generalized unrestricted Møller-Plesset perturbation theory for the spin-orbit part of zero-field splitting tensors
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