IngentaConnect Comparison between standard and counterpoise-corrected optimizati...

Authors: Ebrahimi, Ali¹; Habibi, Mostafa¹; Masoodi, Hamid Reza¹

Source: Molecular Physics, Volume 105, Numbers 17-18, September 2007 , pp. 2259-2268(10)

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Abstract:

The effect of the counterpoise correction on the geometries, stabilization energies, and vibrational harmonic frequencies of some hydrogen- and halogen-bonded systems (B = CH3CN, HCN, NH3, N2, CO, H2O, H2S, PH3; HX = HF, HCl, HBr, HCN, HCF3; XY = Br2, BrCl, BrF, Cl2, ClF, F2) has been analysed at the MP2 level of theory using the popular 6-311++G(d,p) basis set. The optimized B ··· H and B ··· X bond lengths increase with counterpoise (CP) correction. In some cases standard values and in other cases CP-corrected values are close to experimental data. The absolute values of complexation energies of CP-corrected structures are higher than standard by inclusion of BSSE correction. The effect of CP correction on intermolecular bond lengths and complexation energies of B ··· XY series are usually higher than B ··· HX. Also, this effect is higher for H2S and PH3 groups. The CP correction changes the vibrational harmonic frequencies by 0-100%. The changes are frequently lower than 20% for frequencies higher than 300 cm-1.

Keywords: Basis set superposition error; Counterpoise; Complexation energy; Hydrogen bond; Vibrational harmonic frequency

Document Type: Research article

DOI: 10.1080/00268970701537939

Affiliations: 1: Department of Chemistry, University of Sistan & Balouchestan, Zahedan, Iran

Comparison between standard and counterpoise-corrected optimization using some hydrogen and halogen bonded systems