Open Science Research Excellence

Sanaz Gharehzadeh Shirazi

Publications

1

Publications

1
7737
Analysis of Complexes Pairing Performat Radical and Water
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