The Spherical Expansion of H2 Dimer Interaction Energy by Double Symmetry-Adapted Perturbation Theory |
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| Authors: | Masanori Tachikawa Kazunari Suzuki Kaoru Iguchi Tomoo Miyazaki |
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| Affiliation: | 1. Department of Chemistry , School of Science and Engineering, Waseda University , Shinjuku-ku, Tokyo, Japan;2. Department of Commerce , Faculty of Commerce, Takachiho University , Suginami-ku, Tokyo, Japan;3. Department of Applied Chemistry , School of Science and Engineering, Waseda University , Shinjuku-ku, Tokyo, Japan |
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| Abstract: | Abstract The weak interaction energy of H2 dimer is studied by double symmetry-adapted perturbation theory (SAPT) within second-order of intermolecular and intramonomer perturbation for molecular simulations. The assumed orientations of H2 dimer are linear, parallel, T type and X type. Among four orientations T orientation is the most stable, while linear orientation is the most repulsive. The second-order dispersion energy E disp (2) is the most attractive contribution in all orientations. The interaction energy has the anisotropy, so we expressed our total interaction energy by the spherical expansion to compare with the experimental value. The isotropic interaction energy is about 85% of the experimental value. |
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| Keywords: | Double symmetry-adapted perturbation theory H2 dimer spherical expansion |
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