S. Schmatz et P. Botschwina, COUPLED-CLUSTER CALCULATIONS FOR LINEAR C-8(-)(X)OVER-TILDE(2)PI(G) AND (C)OVER-TILDE(2)PI(U)) AND C-8(X)OVER-TILDE (3)SIGMA(-)(G)), Chemical physics letters, 245(1), 1995, pp. 136-142
Large-scale open-shell coupled cluster calculations have been carried
out for the two lowest (II)-I-2 states of C-8(-) and the electronic gr
ound state of linear C-8. The calculated spectrum of the (IIu)-I-2 <--
($) over tilde X (IIg)-I-2 transition is in good agreement with the r
ecent neon matrix absorption spectrum of Freivogel, Fulara, Jacobi and
Maier. The calculated adiabatic electron affinity of C-8 is 4.348 eV,
in close agreement with the experimental value of 4.379 +/- 0.006 eV.
The 4.66 eV photoelectron spectrum of C-8(-) is dominated by the adia
batic peak; the 1(0)(1) and 3(0)(1) transitions have relative intensit
ies of 24% and 13%, respectively.