Abstract
Ab initio multi-configuration self-consistent field and first-order configuration interaction (FOCI) calculations in an extended basis set have been carried out for the lower energy electronic states of Al2. The ten core electrons of each Al atom were replaced by an accurate compact effective core potential. The FOCI calculated To value for the 3Σg--3Σu- transition agrees with the experimentally observed emission band to within 90 cm-1. 3Πu is calculated to be the electronic ground state of Al2. Based on FOCI energies and qualitative intensity arguments, the reported optical absorption spectrum of matrix isolated Al2 also agrees best with a 3Πu ground state. The 3Σg-1 state is calculated (Te) at only 324 cm-1 above the 3Πu state, and the 1ΣEg+ state is predicted to lie higher.
Original language | English |
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Pages (from-to) | 212-216 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 109 |
Issue number | 2 |
DOIs | |
State | Published - 10 Aug 1984 |
Externally published | Yes |