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Brand C, Rolf J, Wilke M, et al. High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole. J Phys Chem A. 2013;117(48):12812-20doi: 10.1021/jp408755q.
Brand, C., Rolf, J., Wilke, M., & Schmitt, M. (2013). High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole. The journal of physical chemistry. A, 117(48), 12812-20. https://doi.org/10.1021/jp408755q
Brand, Christian, et al. "High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole." The journal of physical chemistry. A vol. 117,48 (2013): 12812-20. doi: https://doi.org/10.1021/jp408755q
Brand C, Rolf J, Wilke M, Schmitt M. High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole. J Phys Chem A. 2013 Dec 05;117(48):12812-20. doi: 10.1021/jp408755q. Epub 2013 Nov 21. PMID: 24261704.
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J Phys Chem A. 2013 Dec 05;117(48):12812-20. doi: 10.1021/jp408755q. Epub 2013 Nov 21.

High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole.

The journal of physical chemistry. A

Christian Brand, Josefin Rolf, Martin Wilke, Michael Schmitt

Affiliations

  1. Institut für Physikalische Chemie I, Heinrich-Heine-Universität , D-40225 Düsseldorf, Germany.

PMID: 24261704 DOI: 10.1021/jp408755q

Abstract

Rotationally resolved electronic spectra of seven vibrationally excited bands in the electronic spectrum of benzimidazole have been measured and analyzed. From the vibrational contributions to the rotational constants, an assignment of the hot bands could be made on the basis of anharmonic corrections to the harmonic normal modes and by using the information contained in the Duschinsky matrix calculated by second order coupled cluster (CC2) theory. Fluorescence emission and (hot) absorption spectra of benzimidazole from Jalviste and Treshchalov [Chem. Phys. 1993, 172, 325] have been simulated using Franck-Condon integrals obtained from CC2 optimized geometries and Hessians.

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