화학공학소재연구정보센터
Chemical Physics Letters, Vol.448, No.1-3, 49-53, 2007
The vibronic effects in the 1(1)B(2) and 2(1)A(1) states of 1,3-dicyanomethylene croconate dianion: The resonance Raman study in terms of CASSCF and DFT methods
Franck-Condon (FC) and vibronic coupling effects in the excited 1(1)B(2) and 2(1)A(1) states of the 1,3-dicyanomethylene croconate (LD) dianion are studied using CASSCF and B3LYP methods on the aug-cc-pVDZ basis set level. The study concerns with the resonance Raman spectra measured for the laser excitation energies corresponding to the low-energy 1(1)A(1) -> 1(1)B(2) and 1(1)A(1) -> 2(1)A(1) transitions in the LD dianion absorption. It is shown that the main features of the empirical Raman spectra are clearly due to FC effect in the 1(1)B(2) and 2(1)A(1) states. We argue that certain features, like these observed at 495 cm(-1) and 760 cm(-1) may represent fundamentals of b(2)-symmetry modes enhanced because of vibronic coupling between 1(1)B(2) and 2(1)A(1). (c) 2007 Elsevier B.V. All rights reserved.