Pressure broadening calculations for OH in collisions with argon: Rotational, vibrational, and electronic transitions

Quantum mechanical calculations of rotational-vibrational scattering in homonuclear diatom-atom collisions

Most calculations of the vibrational scattering of diatom-atom collisions use the breathing sphere approximation (BSA) of orientation averaging the intermolecular potential. The resulting angularly symmetric potential can not cause rotational scattering. We determine the error introduced by the BSA into observables of the vibrational scattering of low-energy homonuclear diatom-atom collisions b...

What determines inhomogeneous broadening of electronic transitions in conjugated polymers?

Energetic disorder is manifested in the inhomogeneous broadening of optical transitions in π-conjugated organic materials, and it is a key parameter that controls the dynamics of charge and energy transfer in this promising class of amorphous semiconductors. In an endeavor to understand which processes cause the inhomogeneous broadening of singlet and triplet excitations in π-conjugated polymer...

Electronic and Vibrational Excitation in Atom/ Molecule Collisions

Infrared vibrational and electronic transitions in the dibenzopolyacene family.

We report experimental spectra in the mid-infrared (IR) and near-IR for a series of dibenzoacenes isolated in Ar matrices. The experiments are supported by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations with both vibrational and electronic transitions studied. For the neutrals, we find good agreement between the experimental and B3LYP and BP86 results for all speci...

Hydrogen Stark Broadening Calculations With

The unified theory has been generalized for the case of upper and lower state interaction by introducing a more compact tetradic notation. The general result is then applied to the Stark broadening of h>drogen. The thermal average of the time development operator for upper and lower state interaction is presented. Except for the time ordering it contains the effect of finite interaction time be...