@article{oai:niigata-u.repo.nii.ac.jp:00002013, author = {Tokue, Ikuo and Nanbu, Shinkoh}, issue = {224301}, journal = {Journal of Chemical Physics, Journal of Chemical Physics}, month = {}, note = {Transition probabilities were evaluated for the X 1∑+-à 1Π system of AlNC and AlCN isomers to analyze photoabsorption and fluorescence spectra. The global potential energy surfaces (PESs) of the X 1∑+ and à 1Π (1 1A”,2 1A’) electronic states were determined by the multireference configuration interaction calculations with the Davidson correction. Einstein's B coefficients were computed by quantum vibrational calculations using the three-dimensional PESs of these states and the electronic transition moments for the X-1 1A” and X-2 1A’ systems. Einstein's B coefficients obtained for AlNC or AlCN exhibit that the Al–N or Al–C stretching mode is strongly enhanced in the transition. The absorption and fluorescence spectra calculated for the X-1 1A” and X-2 1A’ systems are discussed comparing with the observed photoexcitation and fluorescence spectra. The lifetimes for the several vibrational levels of the à 1Π state were calculated to be ca. 7 ns for AlNC and 21–24 ns for AlCN from the fluorescence decay rates of the 1 1A”-X and 2 1A’-X emissions.}, pages = {224301-1--224301-10}, title = {Theoretical transition probabilities for the à 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfaces}, volume = {124}, year = {2006} }