화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.15, 7123-7126, 1999
The relativistic Dirac-Coulomb-Fock effect on atomization energies
We have used a second-order perturbation treatment of the Dirac-Coulomb-Hartree-Fock method to estimate relativistic contributions to energies in the G2/97 test set. The one-electron relativistic effect on atomization energies of molecules containing first-and second-row atoms nearly always reduces binding. When the relativistic corrections are included in G3 theory and assessed on the G2/97 test set, there is little change in overall performance.