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A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion
Author(s) -
Calais JeanLouis,
Sperber Gunnar
Publication year - 1973
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070307
Subject(s) - lithium (medication) , atomic physics , atomic orbital , fermi energy , atom (system on chip) , chemistry , linear combination of atomic orbitals , metal , fermi level , molecular physics , physics , quantum mechanics , electron , medicine , organic chemistry , computer science , embedded system , endocrinology
The total electronic energy per atom in the lithium metal has been calculated for three different Fermi surfaces as a function of the internuclear distance. In each case the optimized AMO energy as well as the total energy corresponding to doubly filled molecular orbitals ( MO ) has been calculated. For densities around the equilibrium density the spherical Fermi surface yields the lowest energy whereas a cubic Fermi surface is preferred for low densities. For densities around the equilibrium there is no band splitting: the AMO energy coincides with the MO energy. The computations have been carried out within an LCAO approximation with overlap and multicenter‐integrals calculated accurately.