Portal de Periódicos da CAPES

Scaled electron gas approximation for intermolecular forces

1979; American Institute of Physics; Volume: 71; Issue: 3 Linguagem: Inglês

10.1063/1.438433

1520-9032

Marvin Waldman, Roy G. Gordon,

Advanced Physical and Chemical Molecular Interactions

An electron gas theory for intermolecular forces due to Gordon and Kim is modified by multiplicative scaling factors for the kinetic, exchange, and correlation terms in the energy functional. The scale factors are determined uniquely by the condition that the energy functional yield correct results for the corresponding terms in an atom isoelectronic to the molecular systems of interest. The calculated intermolecular forces are in better agreement with experimental data for light neutral atoms such as helium. For systems involving ions and/or heavier neutral atoms, agreement with experiment is not significantly better or worse than with the original theory.