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• W2052803381 abstract "Intermolecular electrostatic energy between SO2 compounds is estimated by atomic multipole moments. Short distance repulsion and long range attractive dispersion forces are described by the Lennard-Jones potential carefully parametrized on some SO2 liquid properties. Various choices of atomic multipoles are tested against the temperature dependence of the second virial coefficient (SVC). Qualitative features of the SVC (T), where T is the absolute temperature, are reproduced by several model descriptions of atomic multipoles indicating that the SVC is not a very stringent criterion. Two conclusions emerge from the present analysis: unreasonable and unsatisfactory models such as point charges deduced by reproducing molecular dipole moments can be discriminated by using the SVC(T) criterion and secondly good quantitative SVC (T) data may be obtained only by employing a well balanced atomic multipole set where atomic dipoles play a very important role. It follows that the SVC provides a necessary but not sufficient condition for a good selection of atomic multipoles." @default.
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• W2052803381 date "1989-12-01" @default.
• W2052803381 modified "2023-10-14" @default.
• W2052803381 title "Distributed atomic multipole moments and intermolecular potentials: Test calculations of the second virial coefficient of the SO2 molecule" @default.
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• W2052803381 doi "https://doi.org/10.1016/0166-1280(89)87022-8" @default.
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