화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.21, 5255-5259, 2001
Simple estimation of electron correlation energies for alkali metal diflouride molecules
The transferable properties of pair correlation energies of the F-2 component are investigated in the alkali metal diflouride molecules MF2 (M = Li, Na, K). The F-2- correlation energy contributions in MS molecules are discussed and compared with the sum of pair correlation energies of the F-2 molecule and F-2(-) anion. A simple method is proposed to estimate the correlation energy for ionic crystal compounds. This method can be used for the prediction and estimation of the correlation energy For large ionic molecules requiring much less computation work.