caa a22 4500 465818846 CHVBK 20180323112130.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF01112349 doi (NATIONALLICENCE)springer-10.1007/BF01112349 Irie Ryotaro Central Research Laboratory, Hitachi Ltd., Kokubunji, 185, Tokyo, Japan aut An approximate relation between Wigner-Seitz-type one-electron Hamiltonians and complete Hamiltonians for molecules and solids [Elektronische Daten] [Ryotaro Irie] Summary: The relation between the sum of Wigner-Seitz-type one-electron Hamiltonians of all electrons in a system (any molecule or solid) and the complete Hamiltonian for the system is deduced. According to this relation, the total energy for an electronic configuration may be formulated approximately as a quadratic function of the atomic charges defined for the configuration added to the sum of the energies of occupied orbitals. This formula is necessary for evaluating the system's total energy, using the orbital energies calculated from the Wigner-Seitz-type potential (called the linkage of embedded atomic fields (LEAF)), and is also useful for analyzing and understanding electronic structures, reactivities, and other properties of molecules and solids. Springer-Verlag, 1990 Total energy nationallicence Extended Hückel nationallicence Theoretica chimica acta Springer-Verlag 78/1(1990-01-01), 11-24 0040-5744 78:1<11 1990 78 214 https://doi.org/10.1007/BF01112349 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01112349 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Irie Ryotaro Central Research Laboratory, Hitachi Ltd., Kokubunji, 185, Tokyo, Japan aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 78/1(1990-01-01), 11-24 0040-5744 78:1<11 1990 78 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer