Abstract
A theoretical method to calculate multidimensional Franck–Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HNO − and DNO − radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X ̃ 1 A ′ and a ̃ 3 A ″ states of HNO/DNO and X ̃ 2 A ″ state of HNO − /DNO − . The theoretical spectra obtained by employing B3LYP/6-311+G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R (NO)=0.1335±0.0005 nm, ∠(HNO)=106.3°±0.5°, of the X ̃ 2 A ″ state of HNO − /DNO − are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation.
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