화학공학소재연구정보센터
Journal of Chemical Physics, Vol.104, No.22, 9040-9046, 1996
Relativistic and Correlation-Effects on Molecular-Properties .1. The Dihalogens F2, Cl-2, Br-2, I-2, and at-2
A benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules F-2, Cl-2, Br-2, I-2, and At-2 are calculated at various levels of theory, using both the Schrodinger and the Dirac-Coulomb-(Gaunt) Hamiltonian.