Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.

Title Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study

Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method

Electronic excitation spectra of furan and pyrrole are reinvestigated by the symmetry-adapted cluster configuration-interaction method. The 47 and 46 lowest singlet and triplet electronic states are computed for furan and pyrrole, respectively. Two series ~1a2 and 2b1! of low-lying Rydberg states and the valence p–p* excited states strongly influence each other in both furan and pyrrole. The pr...

Electronic excitations of fluoroethylenes.

Several lowest-lying singlet electronic states of vinyl fluoride, trans-, cis-, and 1,1-difluoroethylene, trifluoroethylene, and tetrafluoroethylene were investigated by using symmetry-adapted cluster configuration interaction theory. Basis sets up to Dunning's aug-cc-pVTZ augmented with appropriate Rydberg functions were utilized for the calculations. Calculated excitation energies show a good...

Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method

Electronic excited and ionized states of pyridine were reinvestigated by the symmetry-adapted cluster configuration interaction ~SAC-CI! method using an extended basis set and a wide active space. The present SAC-CI results for the singlet and triplet excited states are greatly improved and agree well with the experimental observations, providing a firm assignment of all low-lying n→p* and p→p*...

Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study.

Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the exc...