Abstract
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.
Original language | English (US) |
---|---|
Pages (from-to) | 159-164 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 129 |
Issue number | 2 |
DOIs | |
State | Published - Aug 1986 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry