TY - JOUR
T1 - Coupled cluster calculation of electron affinities of LiF
AU - Adamowicz, Ludwik
AU - Bartlett, Rodney J.
N1 - Funding Information:
* This research has been supported by the US AFOSR.
PY - 1986/8
Y1 - 1986/8
N2 - 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 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.
AB - 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 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.
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U2 - 10.1016/0009-2614(86)80189-0
DO - 10.1016/0009-2614(86)80189-0
M3 - Article
AN - SCOPUS:0011602254
SN - 0009-2614
VL - 129
SP - 159
EP - 164
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2
ER -