Title: Adiabatic electron affinities of PF5 and SF6: a coupled-cluster study 5 6
Abstract: Abstract Adiabatic electron affinities (E ea,ad) of the PF5 and SF6 molecules, notoriously difficult for modern density-functional-based methods, are computed at the coupled-cluster method with all singles and doubles and non-iterative inclusion of triple excitations (CCSD(T)) level with rather large basis sets. Our CCSD(T) estimates of 1.02 and 0.92eV for the E ea,ad of PF5 and SF6, respectively, are in good agreement with the corresponding experimental values of 0.75±0.15 and 1.0±0.1 eV. The computed vertical detachment energy of 3.13eV of the SF6 - anion is to be compared to the experimental value of 3.16 eV. Notes ACES II is a program product of the Quantum Theory Project, University of Florida. Stanton, J. F., Gauss, J., Watts, J. D., Nooijen, M., Oliphant, N., Perera, S. A., Sz alay, P. G., Lauderdale, W. J., Gwaltney, S. R., Beck, S., Balkova, A., Bernholdt, D. E., Baeck, K.-K., Rozyczko, P., Sekino, H., Huber, C., and Bartlett, R. J. Integral packages included are VMOL (Almlöf, J., and Taylor, P. R.), VPROPS (Taylor, P. R.), and ABACUS (Helgaker, H. J., Jensen, A. A., Jorgensen, P., and Taylor, P. R.)
Publication Year: 1998
Publication Date: 1998-05-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 35
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