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Coupled cluster calculation of electron affinities of LiF

✍ Scribed by Ludwik Adamowicz; Rodney J. Bartlett

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
459 KB
Volume
129
Category
Article
ISSN
0009-2614

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✦ Synopsis

The three lowest states of LiF-have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 X low2 eV and in the next state by 0.43 X lOa eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 X 10m4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.

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