The electronic spectrum of linear HC9H+†
This article was presented at the Eleventh International Congress of Quantum Chemistry held in Bonn, July 20–26, 2003.
Abstract
Ab initio multi-reference singles and doubles configuration interaction (MRD–CI) calculations are employed to determine the vertical electronic spectrum of HC9H+. The transition energy for the first dipole-allowed transition 12Πg ← X2Πu is computed at 2.13 eV, in reasonable agreement with the experimental value of 659 nm (1.88 eV) recently measured in a neon matrix. It is computed with an oscillator strength of f = 0.007. Furthermore, two previously unknown transitions at 2.72 eV (22Πg ← X2Πu) and at 5.47 eV (42Πg ← X2Πu) are calculated with large f-values. These dominating states show considerable multi-reference character. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
