title: High resolution electronic spectroscopy of vibrationally hot bands of benzimidazole.
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.
authors.affiliation: Institut für Physikalische Chemie I, Heinrich-Heine-Universität , D-40225 Düsseldorf, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Brand
authors.forename: Josefin
authors.initials: J
authors.lastname: Rolf
authors.forename: Martin
authors.initials: M
authors.lastname: Wilke
authors.forename: Michael
authors.initials: M
authors.lastname: Schmitt