The technique of H(D) atom photofragment translation spectroscopy has been used to investigate the dissociation of jet-cooled HOD molecules following excitation to individual rovibrational levels of its ~ C(B1) Rydberg state near 124 nm. Spectra have been recorded for both the DþOH and HþOD dissociation channels. The branching ratios between OH/OD(X 2 , high v, low N), OH/OD(X 2 , low v, high N...

CASSCF/MRCI/aug-cc-pVQZ~no g! and RCCSD~T!/aug-cc-pVQZ potential energy functions were reported for the à B1 and X̃ A1 states of CF2 , respectively. Vibrational wave functions of the symmetric stretching and bending modes of the two states of CF2 were obtained in variational calculations, employing Watson’s Hamiltonian for a nonlinear molecule and anharmonic vibrational wave functions expressed ...

This feature article discusses some selected aspects in the field of vibrational structure calculations based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, theory. As the quality of such calculations depends strongly on the accuracy of the underlying multidimensional potential energy surface, PES, some techniques will be discussed to establish high-...

Multireference configuration interaction and coupled cluster calculations have been carried out to determine the potential energy curves for the ground and low-lying excited states of the LiYb molecule. The scalar relativistic effects have been included by means of the Douglas-Kroll Hamiltonian and effective core potential and the spin-orbit couplings have been evaluated by the full microscopic...

We have developed an analytical approach for computing Franck-Condon integrals (FCIs) of harmonic oscillators (HOs) with arbitrary dimensions in which the mode-mixing Duschinsky effect is taken into account. A general formula of FCIs of HOs was obtained and was applied to study the photoelectron spectroscopy of vinyl alcohol and ovalene (C(32)H(14)). The equilibrium geometries, harmonic vibrati...