|
|||||
|
|
The electronic spectrum of linear HC9H |
|
| Authors: | Max Mühlhuser Jan Haubrich Sigrid D Peyerimhoff |
| Institution: | Institut fur Physikalische und Theoretische Chemie, der Universität Bonn, Wegelerstrasse 12, 53115 Bonn, Germany |
| Abstract: | Large-scale ab initio multi-reference configuration interaction (MRD-CI) calculations are carried out to determine the vertical electronic spectrum of HC9H. The calculated energy for the first dipole-allowed 3Σu?←X 3Σg? transition of 2.38 eV is in reasonable agreement with recent measurements of 582 nm (2.13 eV) in neon matrix. The oscillator strength is computed with f=0.007. In addition a second very strong (f=4.7) 3Σu?←X 3Σg? transition is predicted by the calculations to be located near 6 eV. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |