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Full-Text Articles in Physical Sciences and Mathematics
Nonadditive Effects In Hf And Hcl Trimers, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, Steve Scheiner
Nonadditive Effects In Hf And Hcl Trimers, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, Steve Scheiner
Steve Scheiner
Nonadditive effects are calculated for (HF)3 and (HCl)3 complexes and analyzed via the combination of perturbation theory of intermolecular forces with Møller–Plesset perturbation theory (MPPT). In both systems the nonadditivity is dominated by the self‐consistent field (SCF) deformation effect, i.e., mutual polarization of the monomer wavefunctions. Heitler–London exchange and correlation effects are of secondary importance. Three‐body terms exhibit much lesser basis set dependence than the two‐body effects and even quite moderate basis sets which are not accurate enough for treatment of two‐body forces can yield three‐body effects of quantitative quality. This is due in large measure to the …
Nonadditive Effects In Hf And Hcl Trimers, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, Steve Scheiner
Nonadditive Effects In Hf And Hcl Trimers, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Nonadditive effects are calculated for (HF)3 and (HCl)3 complexes and analyzed via the combination of perturbation theory of intermolecular forces with Møller–Plesset perturbation theory (MPPT). In both systems the nonadditivity is dominated by the self‐consistent field (SCF) deformation effect, i.e., mutual polarization of the monomer wavefunctions. Heitler–London exchange and correlation effects are of secondary importance. Three‐body terms exhibit much lesser basis set dependence than the two‐body effects and even quite moderate basis sets which are not accurate enough for treatment of two‐body forces can yield three‐body effects of quantitative quality. This is due in large measure to the …