Excited state energetics of anil ine - rare - gas

Calculation of the Photoionization Cross Sections of Excited Levels of Rare Gas Atoms

Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers.

Recent interest in the application of density functional theory prompted us to test various functionals for the van der Waals interactions in the rare-gas dimers, the alkaline-earth metal dimers, zinc dimer, and zinc-rare-gas dimers. In the present study, we report such tests for 18 DFT functionals, including both some very recent functionals and some well-established older ones. We draw the fo...

Microscopic Parameters in the Excited State of Toluene and Some of Its Haloderavatives

The Ultraviolet-visible (UV) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. The electric dipole moments and polarizabilities in the molecular excited electronic states were determined. It was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...

Computational Chemical Dynamics of Complex Systems

We are focusing on addressing the challenges of accurately treating both the energetics and dynamics of molecular processes in both gas and condensed phases. The project includes tools for calculating reaction rates and transport properties and for investigating energetic processes, catalysis, and dynamics. We have developed protocols for calculating relevant thermodynamic and kinetic parameter...

Acetylene-vinylidene Isomerization Dynamics and Influence on Energetics and Collisional Energy Transfer

Acetylene has proven an interesting case study, both for its ubiquity in nature as well as its implementation in industry. It is readily used in a variety of commercial applications and scientific inquiries, and as such, knowledge of its chemical and physical properties is indispensible. Furthermore, its prevalence as an intermediate in combustion reactions makes the study of highly vibrational...