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Radial limit of lithium revisited
Author(s) -
Koga Toshikatsu,
Tanabe Tomomi,
Thakkar Ajit J.
Publication year - 1997
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/(sici)1097-461x(1997)63:2<287::aid-qua1>3.0.co;2-s
Subject(s) - wave function , ground state , electronic correlation , lithium (medication) , limit (mathematics) , atomic physics , basis set , radial distribution function , physics , slater determinant , hartree–fock method , function (biology) , radial basis function , chemistry , electron , quantum electrodynamics , quantum mechanics , density functional theory , atomic orbital , mathematics , mathematical analysis , molecular dynamics , evolutionary biology , machine learning , artificial neural network , biology , endocrinology , medicine , computer science
Configuration interaction (CI) calculations are carried out for the ground state of lithium using a thoroughly optimized basis set of s ‐type Slater functions. They establish that the radial limit of the nonrelativistic energy of the ground 2 S state of lithium is no higher than −7.448666443E h . Thus, radial correlation accounts for 35.2% of the total correlation energy. The radial CI wave function predicts a significantly more accurate Fermi contact parameter than the Hartree‐Fock wave function. However, the imbalanced treatment of electron correlation in the radial CI wave function leads to an excessively diffuse electron density that is worse than that of the Hartree‐Fock wave function. © 1997 John Wiley & Sons, Inc.