Tk. Ghanty et Er. Davidson, Reassignment of the AlSi- photoelectron spectrum by ab initio configuration interaction calculations, MOLEC PHYS, 96(4), 1999, pp. 735-740
Complete active space self-consistent field (CASSCF) and multi-reference si
ngles and doubles configuration interaction (MRSDCI) theoretical calculatio
ns of the energy and wavefunctions for the low lying states of AlSi- and Al
Si with various internuclear distances are used to interpret the recently r
eported experimental photoelectron spectrum of AlSi-. On the basis of the M
RSDCI calculations it is found that the lowest (3)Pi and (3)Sigma(-) states
of AlSi- lie very close in energy to one another, with the (3)Sigma(-) sta
te being the more stable. The ground state of AlSi is determined to be (4)S
igma(-). In terms of peak positions and intensities, semiquantitative agree
ment is observed between the experimental and the theoretically derived spe
ctra. New assignments have been made for some of the previously assigned ph
otoelectron peaks on the basis of these MRSDCI results.