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

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...

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

The vertical absorption spectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical pi --> pi* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for pi --> pi* transition obtained in the presen...

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

Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study.

Electronic excitation spectra of the radical anions of cyanoethylenes (trans-dicyanoethylene and tetracyanoethylene) and cyanobenzenes (1,2-dicyanobenzene: o-DCNB, 1,3-dicyanobenzene: m-DCNB, and 1,4-dicyanobenzene: p-DCNB) were studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method. Theoretical calculations predicted positive electron affinities for all the molecules...

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...