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.
Schmitt
Michael
M
Heinrich-Heine-Universität, Institut für Physikalische Chemie, D-40225 Düsseldorf, Germany. mschmitt@uni-duesseldorf.de
Krügler
Daniel
D
Böhm
Marcel
M
Ratzer
Christian
C
Bednarska
Violetta
V
Kalkman
Ivo
I
Meerts
W Leo
WL
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