A genetic algorithm based determination of the ground and excited (1Lb) state structure and the orientation of the transition dipole moment of benzimidazole.
The structure of benzimidazole has been determined in the electronic ground and excited states using rotationally resolved electronic spectroscopy. The rovibronic spectra of four isotopomers and subsequently the structure of benzimidazole have been automatically assigned and fitted using a genetic algorithm based fitting strategy. The lifetimes of the deuterated isotopomers have been shown to depend on the position of deuteration. The angle of the transition dipole moment with the inertial a-axis could be determined to be -30 degrees. Structures and transition dipole moment orientation have been calculated at various levels of theory and were compared to the experimental results.
Heinrich-Heine-Universität, Institut für Physikalische Chemie, D-40225 Düsseldorf, Germany. mschmitt@uni-duesseldorf.de
Michael
M
Schmitt
Daniel
D
Krügler
Marcel
M
Böhm
Christian
C
Ratzer
Violetta
V
Bednarska
Ivo
I
Kalkman
W Leo
WL
Meerts
D000465:Algorithms; D001562:Benzimidazoles / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008872:Microwaves; D008958:Models, Molecular; D015394:Molecular Structure; D013057:Spectrum Analysis
D001562:Benzimidazoles; C031000:benzimidazole