The Kimball—Neumark spherical Gaussian orbital model is extended to apply to the singlet ground states of the general molecule with localized orbitals. Formulas are presented for energy, electron density, dipole moment, and the forces on nuclei and the computational procedure is described. The model is applied to LiH and the results are discussed in detail.
Boiling and Melting Points.-ReOsF, sublimed a second time was refluxed in a glass tube, heated in a paraffin bath open to the atmosphere through a Mg(C104)2 drying tube.It boiled at 164°at 760 mm.Slow decomposition occurred during the measurement, as indicated by the formation of a dark residue.The melting point determined in sealed capillary tubes was 147°.Philadelphia 40, Penna.
After setting up certain theoretical criteria for a semiempirical potential energy function, two such functions for H.+ and H. are constructed, the simplest of which has the formwhere V is the potential energy with its zero corresponding to infinite separation. R is the internuclear distance, e the electronic charge, and a and b parameters. This function is used to correlate the experimental quantities: dissociation energy, equilibrium internuclear distance, force constant, third and fourth derivatives of V with respect to R, united atom energy, and critical distance.A more complicated function is also presented which with one molecular parameter fixed by the dissociation energy is capable of then predicting internuclear distance and force constant.
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