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- W2026324797 abstract "Abstract The optimal valence orbital exponents of a series of 24 diatomic molecules containing second row atoms are determined, with and without 3d orbitals in the basis set. Equilibrium bond lengths and dipole moments are calculated using Slater exponents as well as the optimal values. It is found that optimization of valence s and p exponents is as important as the addition of d orbitals to the basis set for bond length predictions and that separate optimization of d exponents does not significantly improve calculated bond lengths. The computed dipole moments are less satisfactory for all basis sets, although the optimal exponent basis including d orbitals are in best overall agreement with experiment." @default.
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- W2026324797 date "1977-01-01" @default.
- W2026324797 modified "2023-09-23" @default.
- W2026324797 title "Second row molecular orbital calculations. Minimal and minimal + 3d basis calculations on second row diatomics" @default.
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- W2026324797 doi "https://doi.org/10.1016/0009-2614(77)80264-9" @default.
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