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- W2008453383 abstract "The intermolecular interaction potential of the H2-H2 system was calculated by an ab initio molecular orbital method using several basis sets (up to 6-31 lG(3pd)) with inclusion of the electron correlation correction of the Møller-Plesset perturbation method and the basis set superposition error (BSSE) correction of the counterpoise method in order to evaluate the basis set effect. The calculated interaction energies depend strongly on the basis set used. Whereas the interaction energies of the repulsive and coulombic energy components calculated at the Hartree-Fock level are not affected by a change of basis set, the dispersion energy component depends strongly on the basis set used. Parameters of an exp-6-1 type non-bonding interaction potential were optimized on the basis of the MP4(SDTQ)/6-311G(3p) level intermolecular interaction energies of the H2-H2 system." @default.
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- W2008453383 date "1993-04-01" @default.
- W2008453383 modified "2023-09-24" @default.
- W2008453383 title "Basis set effects on the intermolecular interaction of the H2-H2 system obtained using ab initio molecular orbital calculations with the Møller-Plesset perturbation correction" @default.
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- W2008453383 doi "https://doi.org/10.1016/0166-1280(93)80014-q" @default.
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