Non-expanded dispersion energies and damping functions for Ar2 and Li2 |
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| Institution: | 1. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France;2. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL, United States;3. Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, United States;1. Department of Rheumatology, Erasmus MC, Rotterdam, the Netherlands;2. Department of Rheumatology, Maasstad Hospital, Rotterdam, the Netherlands;3. Department of Rheumatology, LUMC, Leiden, the Netherlands;1. Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan;2. Institute for Pharmaceutical Chemistry, Goethe University Frankfurt, Max von Lauestrasse 9, 60438 Frankfurt, Germany;3. Structural Genomics Consortium, Buchmann Institute for Life Sciences, Goethe University Frankfurt, Max von Lauestrasse 15, 60438 Frankfurt, Germany |
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| Abstract: | The non-expanded second-order dispersion energies and damping functions associated with the long-range dispersion energies varying as R−6, R−8and R−10 have been calculated for Ar2 and Li2 with the time-dependent Hartree-Fock method, using extended Gaussian basis sets. These results are used to discuss the difficulties associated with ab initio computations of these quantities. |
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