Coupled cluster calculations for linear C8−(X̃ 2Πg and C̃ 2Πu) and C8 (X̃ 3Σg−)

✍ Scribed by Stefan Schmatz; Peter Botschwina

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 435 KB
• Volume: 245
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00989-h

✦ Synopsis

Large-scale open-shell coupled cluster calculations have been carded out for the two lowest 2I-I states of C~-and the electronic ground state of linear C s. The calculated spectrum of the Ell u ~ X 21-Ig transition is in good agreement with the recent 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 adiabatic peak; the 11 and 3~ transitions have relative intensities of 24% and 13%, respectively.