Anharmonic effects of the absorption and fluorescence spectra of pyridine molecule are studied and analyzed for the two-low lying singlet excited states S(1)((1)B(1)) and S(2)((1)B(2)). The complete active space self-consistent field (CASSCF) method is utilized to compute equilibrium geometries and all 27 vibrational normal-mode frequencies for the ground state and the two excited states. The p...

We show that Franck-Condon physics leads to a significant current suppression at low bias voltages (termed Franck-Condon blockade) in transport through single molecules with strong coupling between electronic and vibrational degrees of freedom. Transport in this regime is characterized by remarkably large Fano factors (10(2)-10(3) for realistic parameters), which arise due to avalanchelike tran...

Strong coupling of electronic and vibrational degrees of freedom entails a low-bias suppression of the current through single-molecule devices, termed the Franck-Condon blockade. In the limit of slow vibrational relaxation, transport in the Franck-Condon-blockade regime proceeds via avalanches of large numbers of electrons, which are interrupted by long waiting times without electron transfer. ...

Potential energy functions (PEFs) of the X (1)A(') and A (1)A(") states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field multireference internally contracted configuration interaction methods, respectively, employing augmented correlation-consistent polarized-valence quadruple-zeta basis sets....