2022-05-24T00:22:34Zhttps://niigata-u.repo.nii.ac.jp/oaioai:niigata-u.repo.nii.ac.jp:000020132021-03-01T20:47:51ZTheoretical transition probabilities for the Ã 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfacesTheoretical transition probabilities for the Ã 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfacesTokue, IkuoNanbu, Shinkoh©2006 American Institute of PhysicsTransition probabilities were evaluated for the X 1∑+-Ã 1Π system of AlNC and AlCN isomers to analyze photoabsorption and fluorescence spectra. The global potential energy surfaces (PESs) of the X 1∑+ and Ã 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 Ã 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.American Institute of Physics2006engjournal articlehttp://hdl.handle.net/10191/6275https://niigata-u.repo.nii.ac.jp/records/2013info:doi/10.1063/1.2207611AA0069499100219606Journal of Chemical PhysicsJournal of Chemical Physics124224301224301-1224301-10https://niigata-u.repo.nii.ac.jp/record/2013/files/13_0004.pdfapplication/pdf1.2 MB2019-07-29