ISSN:
1432-2234
Keywords:
Total energy
;
Extended Hückel
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01112349
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