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Introduction to ligand field theory and computational chemistry
(Elsevier, 2020)
This chapter provides an introduction to the electronic structure of coordination compounds. The introduction and overview of quantum chemistry, electronic structure of atoms, ligand field theory, and computational chemistry ...
Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
(John Wiley & Sons, Ltd, 2015)
Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin ...