Minimum-energy geometries and relative electronic energies of the X (1)A(') and A (1)A(") states of HPO have been computed employing the coupled-cluster single-double plus perturbative triple excitations {RCCSD(T)} and/or complete-active-space self-consistent-field (CASSCF) multireference internally contracted configuration interaction (MRCI) methods with basis sets of up to the augmented corre...

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...

Vibrational fine structure observed in the published He–I UV photoelectron spectra of H2 and N2 molecules recorded at room temperature under microwave excitation or 700 °C have been reexamined compared with calculations Franck–Condon factors (FCFs) using simple harmonic oscillator wave functions and/or those obtained Morse potentials. In general, FCFs are used to explain vibronic transitions UV...

We present results from two-photon photoassociative spectroscopy of the least-bound vibrational level of the X 1 g + state of the Sr2 dimer. Measurement of the binding energy allows us to determine the s-wave scattering length a88=−1.4 6 a0. For the intermediate state, we use a bound level on the metastable S0P1 potential, which provides large Franck-Condon transition factors and narrow one-pho...

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...