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M. Jungen, R. Xu

The Absorption Spectrum of C₄

New quantum chemical calculations for the optical valence transitions of C₄ have been carried out for both vertical excitation energies up to 6eV and oscillator strengths. For some of the transitions, including the only one predicted to be in the visible spectrum, we found strong dependence of the transition moment on the molecular geometry, leading to inaccurate predictions for the transition probabilities if a local value is used instead of an appropriate average. It is proposed to calibrate the absorbance of C₄ using an electronic excitation in the near infrared.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 02/2003
Pages: 105

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