Table 8.3 gives the experimental and calculated bond length and angles, and the calculated atomic charges, bonding radii, and the bond critical point densities, for the hydrides of the [Pg.190]

Table 9.3 gives the calculated and experimental bond lengths and bond angles and the calculated atomic charges and bond critical point densities for the hydrides of the period 3 el- [Pg.235]

For use in these equations, n2s is obtained from Equation 6. The volume of a sodium beta-naphthalenesulfonate molecule, calculated from bond lengths and appropriate van der Waals radii, is taken to be 330 A.3. An average molecular volume of water of 30 A.3 was calculated from the density of water at 25.0°C. Most of the numerical work was done on a Honeywell 800 digital computer. The symmetric surface excess and the surface charge densities were calculated over a wide range of surface potentials and concentrations. [Pg.159]

Fig. 9. Fully DFT-optimized structure of the dihydridotetrakis(pyridme)silicon dication with selected calculated versus experimental (in parentheses) bond lengths and charges (in brackets) from a DFT/NBO analysis. |

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