Discrete variational methods chemical bonding

To elucidate the nature of chemical bonding in metal carbides with the NaCl structure, the valence electronic states for TiC and UC have been calculated using the discrete-variational (DV) Xa method. Since relativistic effects on chemical bonding of compounds containing uranium atom become significant, the relativistic Hamiltonian, i.e., the DV-Dirac-Slater method, was used for UC. The results... 

Relativistic molecular orbital calculations have been performed for the study of the atomic-number dependence of the relativistic effects on chemical bonding by examining the hexafluorides XFg (X=S, Se, Mo, Ru, Rh, Te, W, Re, Os, hr, Pt, U, Np, Pu) and diatomic molecules (CuH, AgH, AuH), using the discrete-variational Dirac-Slater and Hartree-Fock-Slater methods. The conclusions obtained in the present work are sununarized. 

The aim of the present work is to perform a detailed theoretical study of the electronic structures of actinyl nitrates. Relativistic effects are remarkable in the electronic structure and chemical bonding of heavy atoms such as actinide elements[6j. In our previous study, we applied the relativistic discrete variational Dirac-Fock-Slater(DV-DFS) method to study of the electronic structure of uranyl nitrate dihydrate[7]. The accuracy of the DV-DFS method was demonstrate by its ability to reproduce the uranyl nitrate dihydrate experimental X-ray photoelectron spectrum. 

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