A new method which we refer to as vertical Franck-Condon is proposed to calculate electronic absorption spectra of polyatomic molecules. In accord with the short-time picture of spectroscopy, the excited-state potential energy surface is expanded at the ground-state equilibrium geometry and the focus of the approach is more on the overall shape of the spectrum and the positions of the band maxi...

The dependence of the rate constant for electron transfer on energy can be systematically studied by measuring kinetics in an applied electric field. General relationships are developed between observed electric-field-modulated kinetics and theoretical expressions for the electron transfer rate constant, including both the energy dependence of the nuclear (Franck-Condon) and superexchange elect...

We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of ClO(2) and C(4)H(4)O (furan) using up to quadruple excitations in treating anharmonicity a...

We present a study of the self-reaction C2H5O2 and its cross-reaction with HO2 VUV photoionization mass spectrometry. Hefei synchrotron radiation krypton discharge lamp are combined to ionize species. Key products including CH3CHO, C2H5OH, C2H5O C2H5OOH formed from reactions directly observed confirmed. In particular, radical product is detected for first time. The ionization energies determine...