Analysis of Complexes Pairing Performat Radical and Water

Authors: Sanaz Gharehzadeh Shirazi, Subira Gharehzadeh Shirazi, Fariba Jafari

Abstract:

The present article comprises a theoretical study of structures Performat radical (HCO3) with H2O molecule. We make use of ab initio quantum chemical methods. Unrestricted Hartee-Fock (UHF) with the basis set6-311+g(2df,2p) and density functional theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done atoms in molecules (AIM) theory for them. We have found four stable geometries the PerformatRadical(HCO3) with H2O.

Keywords: Hydrogen binding, Performat Radical, Water, Gaussian, Atoms in molecules (AIM) theory

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1334333

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