Separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. In this study, aqueous solution ofmethylamine was used as an absorbent for CO2 capture. In order to study this reaction, DensityFunctional Theory (DFT) was employed at the level of B3LYP/6-311++G(d,p) by using theconductor-like polarizabl...

Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecula...

We propose a Debye-Hückel-like screening model (DESMO) that generalizes the familiar conductor-like screening model (COSMO) to solvents with non-zero ionic strength and furthermore provides a numerical generalization of the Debye-Hückel model that is applicable to non-spherical solute cavities. The numerical implementation of DESMO is based upon the switching/Gaussian (SWIG) method for smooth c...

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a fact...

This work presents an extention of the polarizable continuum model to explicitly describe the time-dependent response of the solvent to a change in the solute charge distribution. Starting from an initial situation in which solute and solvent are in equilibrium, we are interested in modeling the time-dependent evolution of the solvent response, and consequently of the solute-solvent interaction...

The growing complexity of quantum chemical program packages requires that an appropriate strategy be devised to implement new features. Scalability is of paramount importance, but it has become clear that maintainability and extensibil-ity of the code play an equally important role in managing this growing complexity [1]. The use of a modular programming paradigm has been recognized as benefici...

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...