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Radial limit of lithium revisited

✍ Scribed by Toshikatsu Koga; Tomomi Tanabe; Ajit J. Thakkar

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
121 KB
Volume
63
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Ε½ .

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 y7.448666443E . Thus, radial correlation accounts for 35.2% of the total correlation h 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.

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