The random phase approximation combined with semiempirical Hamiltonians is applied to compute and analyze electronic structure and excited state adiabatic potentials of several conjugated molecules. Calculated excited state energies and parameters of molecular adiabatic surfaces characterize the coupled dynamics of vibrational and electronic degrees of freedom. The analysis identifies the speci...

Conjugated cycloparaphenylene rings have unique electronic properties being the smallest segments of carbon nanotubes. Their conjugated backbones support delocalized electronic excitations, which dynamics is strongly influenced by cyclic geometry. Here we present a comparative theoretical study of the electronic and vibrational energy relaxation and redistribution in photoexcited cycloparapheny...

Fluorescence and phosphorescence are photon emission processes that occur during molecular relaxation from electronic excited states. These photonic processes involve transitions between electronic and vibrational states of polyatomic fluorescent molecules (fluorophores). The Jablonski diagram (Figure 1) offers a convenient representation of the excited state structure and the relevant transiti...

In the last decade, computational studies of liquid water have mostly concentrated on ground-state properties. However, recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and x-ray spectra requires accurate theoretical models of excited electronic states, not only of the ground state. To this end, we investigate the electronic pro...

solubility of high molecular weight n-paraffins in supercritical carbon dioxide has been a matter of interest to many researchers. however, not sufficient solubility experimental data are available although the methods by which the experimental data are obtained have many varieties. utilizing cubic equations of state is an effective method for solubility prediction of n-paraffins in supercritic...

We report the equilibrium geometries and the electronic structures of Nan clusters in the size range of n =55–62 using density-functional method. An analysis of the evolutionary trends in their ground state geometries reveals that Na58 has a spherical shape which is driven by the closed-shell nature of the electronic structure. This structure shows a significant large network connected by short...

Photofragmentation of size-selected I2(CO2)n cluster ions and the subsequent cage recombination of the photodissociated I2 chromophore are observed to occur with high efficiency and on a ps time scale, for even partially solvated ions. This result is observed for dissociation on either ground state (I– + I) or spin-orbit excited (I– + I*) state surfaces. With intimate interplay between theory a...