ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
The potential energy surface for the complex between the HF and ClF monomer units has been comprehensively investigated at the Hartree–Fock self-consistent-field (SCF) level with the 4–31G basis set. Pointwise calculation of a tridimensional surface revealed that several stationary points, characterized as minima and maxima, are present on the minimum energy path. These structures were further fully optimized at the correlated Møller–Plesset second-order perturbation theory (MP2) level of theory employing the 6–31+G** basis set. Zero-point energy corrections were also evaluated, which, together with a treatment of electron correlation, are found to be needed for the correct determination of the global minimum energy structure.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.465945
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