By Boschke F.L.
Content material: Schuster, P., Jakubetz, W., and Marius, W. Molecular versions for the solvation of small ions and polar molecules. -- Rice, S. A. Conjectures at the constitution of amorphous strong and liquid water
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1. Similar to the total single hydration enthalpies, the individual magnitudes AH~ n decrease with increasing ion size in a given group. 84 Molecular Models for t h e Solvation of Small I o n s a n d Polar Molecules Table 7. 38, 127,140, 148,155) 156) Y H 3) CHaCN N o t stable 140) See H + 157) i3o) i3o) 15 s) i59) 125,132,139) 139) 132) 132,160) 139) 132) I- 135,131) 125,131,134,139) 125,131) 125,131) NO~ i2s) Br- 141,14~) NH3 134,139) 143) 184) 135) 135,139) 135) 135) 1) R = C H 2) 3) 4) 5) 3 i38,i56), C2H5 ' n--C3H~, i--C3H7 15s), C6H5 in6).
Coordinate system in L i + . . OH2 than in L i + . . OCH2. Again we find two important results concerning the choice of basis sets: polarization functions (d orbitals at O and C) improve the dipole moment of the isolated H~CO molecule significantly and have therefore a remarkable influence on the electrostatic contribution, A E c o v . F. limit 102) cannot, however, reproduce the dipole moment of H2CO correctly and consequently lead to an absolute value of AEcoII which is too large. 26 Molecular Models for the Solvation of Small Ions and Polar Molecules The dependence of AEcou on the intermolecular distance, on the other hand, is reproduced very well in both cases by the simple electrostatic formula provided the calculated dipole moment was used for the ligand and the intermolecular distance was defined relative to its center of mass (Fig.
As shown previously, renormalization of the wave function as a result of intermolecular overlap introduces arbitrariness into the definition of the electrostatic term. This contribution to A E e o o is certainly small in our case and one can regard the type of MO energy partitioning applied here as a successful approach as far as the electrostatic part is concerned. On the other hand, the values for AEcov obtained with different basis sets reflect the relative weakness of SCF calculations in reproducing the electrostatic molecular potential.