화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.107, No.11, 1833-1839, 2003
Rapid estimation of zero-point energies of molecules using Hartree-Fock atomic partial charges
Using a database of HF-SCF/6-31G(d) zero-point energies (scaled by 0.8929) and atomic partial charges of 117 closed-shell, neutral molecules containing H, C, N, 0, and F atoms, relationships have been developed that permit the rapid estimation of zero-point energies from atomic partial charges (REZEP). The estimated zero-point energies have been compared to scaled HF-SCF/6-31G(d), B3LYP/6-31G(2df,p) (scaled by 0.9854), and to zero-point energies estimated from molecular stoichiometry. Sixty-nine experimental zero-point energies have also been used to check the quality of the various methods. The scaled HF-SCF and B3LYP zero-point energies show 0.4, and the stoichiometric and the proposed REZEP methods show a 1.0 kcal/mol average absolute deviation from the experimental results. New parameters have been developed for the stoichiometric method that reduces the average absolute deviation from the experimental results to 0.7 kcal/mol.