شماره ركورد كنفرانس :
5328
عنوان مقاله :
Intermolecular potential energy surface for the X-��+ system
پديدآورندگان :
Jani pour Habib Department of Chemistry, Yazd University, Yazd, Iran , Noorbala Mohammad R. noorbala@yazd.ac.ir Department of Chemistry, Yazd University, Yazd, Iran , Namazian Mansoor Department of Chemistry, Yazd University, Yazd, Iran
كليدواژه :
Intermolecular potential energy , ab initio computation , Fitting , contour plot.
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
The potential energy surface (PES) of X- H+ (X is noble gas) system for different 3 orientations of monomers towards each other is calculated by means of CCSD(T) method. The interaction energies obtained using the aug-cc-pVDZ and aug-cc-pVTZ basis sets are extrapolated to the complete basis set limit using extrapolated scheme. In order to improve the quality of the PES, fitting curve and counterpoise correction (CP) method were performed for the basis set superposition error (BSSE) for all calculations. Finally, a three-dimensionalplot of intermolecular PES with its contour plot of the potential intermolecularinteraction for the X-H3system is plotted.
