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 ...

Articles you may be interested in Shape resonance and non‐Franck–Condon effects in (2+1) resonant enhanced multiphoton ionization of O2 via the C 3Π g state

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...

A low-energy theory of suspended carbon nanotube quantum dots in weak tunnelling coupling with metallic leads is presented. The focus is on the dependence of the spectrum and the Franck–Condon factors on the geometry of the junction including several vibronic modes. The relative size and the relative position of the dot and its associated vibrons strongly influence the electromechanical propert...

Zero kinetic energy (ZEKE) photoelectron spectroscopy of the hydroquinone-water (HQW) complex was carried out to characterize its S(1)-S(0) resonantly enhanced multiphoton ionization (REMPI) spectrum in terms of the cis and trans conformers. The ZEKE spectra of the hydroquinone isomers show differences in the Franck-Condon (FC) activity of a few ring modes, viz., modes 15, 9b, and 6b, due to th...

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 thesis is devoted to theoretical investigations of electron-vibration coupling and its effects on optical and electronic properties of single molecules, especially for molecules confined between metallic electrodes. A density-matrix approach has been developed to describe the photon emission of single molecules confined in the scanning tunneling microscope (STM). With this new method electr...

Photodetachment cross sections are measured across the detachment threshold of Au2(-) between 1.90 and 2.02 eV using a tunable laser. In addition to obtaining a more accurate electron affinity for Au2 (1.9393 ± 0.0003 eV), we observe eight resonances above the detachment threshold, corresponding to excitations from the vibrational levels of the Au2(-) ground state (X(2)Σu(+)) to those of a meta...

The rate coefficients are calculated for trap loss due to excited state formation during s-wave collisions of two atoms in a light field in a cold atomic gas near conditions for formation of a Bose-Einstein condensate. Blue detuning from the allowed atomic resonance transition causes excitation of a replusive molecular potential, whereas red detuning causes excitation when the light is tuned ne...