Franck–Condon effects in low-energy states of C10H8+ radical.
作者： T. Andruniow , M. Pawlikowski
DOI: 10.1016/S0301-0104(98)00206-7
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摘要: Abstract The Franck–Condon (FC) effects in the low-energy states of C10H8+ radical are investigated terms ab initio FORS (full optimized reaction space) and SDE (single double excitations) MCSCF calculational scheme applied with Dunning's double-zeta (DZV) basis set. This is used to determine excitation energies, transition dipole moments displacement (Franck–Condon) parameters for three dipole-allowed 1 2 A u (D0)→ B 3 g (D2), (D3) (D4) transitions. results computations compared QCFF/PI+CI ROHF/3-21G reported most recently radical. resonance Raman (RR) spectra available region corresponding lowest-energy (D2) discussed some detail non-empirical fashion.
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