Ab initio molecular orbital study of the potential energy surface for the HF...ClF binary complex
De Almeida, Wagner B. ; Barker, David A. ; Hinchliffe, Alan
College Park, Md. : American Institute of Physics (AIP)
Published 1993
College Park, Md. : American Institute of Physics (AIP)
Published 1993
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
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.
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| Type of Medium: |
Electronic Resource
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| URL: |