Restricted-spin coupled-cluster single-double plus perturbative triple excitation @RCCSD~T!# potential energy functions ~PEFs! were calculated for the X̃ A9 and à A8 states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-z ~aug-cc-pVQZ! basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD~T! level...

UV-vis absorption spectrum of internally hydrogen-bonded enol structures 2-(2'-hydroxyphenyl)benzoxazole is calculated for the transitions to first excited state using Franck-Condon approximation and harmonic model vibrations. It shown that structure with hydrogen bond OH...O shifted larger energy by about 0.13 eV compared most stable OH...N. The largest intensity vibronic electronic demonstrat...

We measure electron tunneling in transistors made from C(140), 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 C(140). Molecular modeling provides explanations for why this mode couples more strongly to electron tunneling than to the other inter...

An excitation-emission model for the H2 IΠ +/− g −BΣu transition has been developed based on the coronal equilibrium. Within the framework of the adiabatic theory, the vibronic transition probability is calculated instead of the Franck-Condon factor. The ro-vibrational temperatures are evaluated through the experiment carried out in a low-density hollow-cathode plasma. The evaluated temperature...

2014 This paper presents all presently available experimental results on the natural predissociation of iodine; the experiments described do not involve magnetic predissociation effects. The analysis of all these results takes into account the dependence of the Franck-Condon density on the rotational quantum number. Agreement between theory and experiment is good. J. Physique 42 (1981) 949-959 ...

The Condon approximation is widely applied in molecular and condensed matter spectroscopy and states that electronic transition dipoles are independent of nuclear positions. This approximation is related to the Franck-Condon principle, which in its simplest form holds that electronic transitions are instantaneous on the time scale of nuclear motion. The Condon approximation leads to a long-held...