화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.3, 1153-1157, 2001
One- and two-center energy components in the atoms in molecules theory
The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts.