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Analysis of reduced density matrices in the coordinate representation. II. The structure of closed‐shell atoms in the restricted Hartree–Fock approximation
Author(s) -
Sperber Gunnar
Publication year - 1971
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.560050206
Subject(s) - hartree–fock method , atomic orbital , atomic physics , open shell , shell (structure) , chemistry , slater determinant , electronic structure , electron , physics , quantum mechanics , computational chemistry , materials science , composite material
The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree–Fock approximation. The use of single Slater‐type orbitals for the free atoms is also discussed.