We compute the autocorrelation function of the donor-acceptor tunneling matrix element for six Ru-azurin derivatives. Comparison of this decay time to the decay time of the time-dependent Franck-Condon factor {computed by Rossky and coworkers [Lockwood, D. M., Cheng, Y.-K. & Rossky, P. J. (2001) Chem. Phys. Lett. 345, 159-165]} reveals the extent to which non-Condon effects i...

Several mathematical descriptions of the fluorescence spectra of liquid dye solutions have been proposed [1-6]. Recently we proposed a new one for some liquid coumarin solutions [7], in which we used the concept that the dye molecule, together with the surrounding solvent forms a kind of quasi-molecule. This concept was known for a long time [8]. The total energy of such a quasi-molecule consis...

Kwanghsi Wang and V. McKoy Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125 (Received 1 December 1995) Using N2 2s21 u photoionization as an example, we present the first measurements and calculations of photoion vibrational distributions for an extended energy range (5 # Ek # 230 eV). The results show a striking breakdown of the F...

Restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] potential energy functions (PEFs) were calculated for the X (2)A" and A (2)A' states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-zeta (aug-cc-pVQZ) basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD...

Angle-resolved energetic-ion-yield spectra were observed in the region of the O 1s to Rydberg excitation of CO2 with incident photon energy resolving power E/DE.14 000. The assignments of the electronic states were established in accordance with the angular distribution data. All the observed vibrational structures were assigned to the antisymmetric stretching vibrations caused by the vibronic ...

We present quantitative measurements of the photoassociation of cesium molecules inside a far-detuned optical dipole trap. A model of the trap depletion dynamics is derived which allows to extract absolute photoassociation rate coefficients for the initial single-photon photoassociation step from measured trap-loss spectra. The sensitivity of this approach is demonstrated by measuring the Franc...

Franck-Condon (FC) integrals of polyatomic molecules are computed on the basis of vibrational self-consistent-field (VSCF) or configuration-interaction (VCI) calculations capable of including vibrational anharmonicity to any desired extent (within certain molecular size limits). The anharmonic vibrational wave functions of the initial and final states are expanded unambiguously by harmonic osci...

We present spatially resolved vibronic spectroscopy of individual pentacene molecules in a double-barrier tunneling junction. It is observed that even for this effective single-level system the energy dissipation associated with electron attachment varies spatially by more than a factor of 2. This is in contrast to the usual treatment of electron-vibron coupling in the Franck-Condon picture. Ou...

We measure electron tunneling in single-molecule transistors made from C140, a molecule with a mass-spring-mass geometry chosen as a model system to study electron-vibration coupling. We observe vibration-assisted tunneling at an energy corresponding to the stretching mode of C140. Molecular modeling provides explanations for why this mode couples more strongly to electron tunneling than the ot...