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Abstract: A theoretical method to calculate multidimensional Franck–Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectrum of the anion . Geometry optimizations and harmonic vibrational frequency calculations have been performed on the state of SO2 and state of . Franck–Condon analyses and spectral simulation were carried out on the first photoelectron band of . The theoretical spectra obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the experiment. In addition, the equilibrium geometric parameters, r e(OS)=0.1508±0.0005 nm and θ e(O–S–O)=113.5±0.5°, of the state of , are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. [Copyright &y& Elsevier]

A theoretical method to calculate multidimensional Franck-Condon (FC) factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HOO- and DOO- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the &Xtilde;2A″ state of HOO/DOO and &Xtilde;1A′ state of HOO-/DOO-. In addition, the equilibrium geometry parameter, R(OO)=0.1493±0.0005 nm, of the &Xtilde;1A′ state of HOO-/DOO- are derived by employing an iterative Franck-Condon analysis (IFCA) procedure in the spectral simulation. [Copyright &y& Elsevier]

A theoretical method to calculate multidimensional Franck–Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF− and CF2− radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X˜1A′ state of HCF and X˜2A″ state of HCF−, and X˜1A1 state of CF2 and X˜2B1 state of CF2−. Franck–Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF− and CF2−, respectively. 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(CF)=0.1475±0.0005 nm, of the X˜2A″ state of HCF−, and r(FC)=0.1425±0.0005 nm and ∠(FCF)=100.5±0.5°, of the X˜2Bi state of CF2−, are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. [Copyright &y& Elsevier]

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˜ 1A′ and a˜ 3A″ states of HNO/DNO and X˜ 2A″ 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˜ 2A″ state of HNO−/DNO− are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. [Copyright &y& Elsevier]