화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.17, 6468-6471, 1995
Calculation of Proton Affinities Using the G2(Mp2,Svp) Procedure
The G2(MP2,SVP) method, which uses an additivity scheme similar to that of G2(MP2) but with QCISD(T) contributions calculated using the split-valence plus polarization 6-31G(d) basis in place of the 6-311G(d,p) basis, is shown to reproduce proton affinities for a set of reference molecules to within the G2 target accuracy of 10 kJ mol(-1) but at significantly lower computational cost. Application to additional systems leads to the suggestion that the experimental proton affinities of methyl vinyl ether, ethyl cyanide, and hydrogen isocyanide may need revision.