a conceptual framework chemistry of hydrated cations: part i. preliminary ab initio and qtaim calculations on [li(h20)nr (n=1,2,3).

A conceptual framework chemistry of Hydrated Cations: Part I. Preliminary Ab Initio and QTAIM calculations on [Li(H20)nr (n=1,2,3).

Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculationhas been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By theaid of fundamental physical theorems implemented in Quantum Theory of Atoms i...

Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems

The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...

Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Ab Initio Calculations on Some C3SiH4 Isomers

Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations.

The optical spectrum of the hydrated (aqueous) electron, e(aq)(–), is the primary observable by means of which this species is detected, monitored, and studied. In theoretical calculations, this spectrum has most often been simulated using one-electron models. Here, we present ab initio simulations of that spectrum in both bulk water and, for the first time, at the water/vapor interface, using ...