پديدآورندگان :
Tashakor Saeedeh tashakor.s@gmail.com Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran; , R Noorbala Mohammad Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran , Namazian Mansoor Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran
كليدواژه :
Fluorine dimer , Complete basis set limit , Extrapolation scheme , CCSD(T) and QCISD(T) methods.
چكيده فارسي :
A computational study on the intermolecular potential energy of different orientations of F2 dimers is presented. Basis set superposition error (BSSE) corrected potential energy surface is calculated using the supermolecular approach at CCSD(T) and QCSD(T) levels of theory. The interaction energies obtained using the aug-cc-pVDZ and aug-cc-pVTZ basis sets are extrapolated to the complete basis set limit using the latest extrapolation scheme. The basis set effect is checked and it is found that the extrapolated intermolecular energies provide the best compromise between the accuracy and computational cost.
