Page 141 - Strategies and Applications in Quantum Chemistry From Molecular Astrophysics to Molecular Engineer

126 G. DEL RE
case here considered eqn 39 is a reasonable approximation of the exact expression.
Two remarks may be added here. First, as was shown in a preceding paper [3], a cor-
rection must be added to the expression of the electron chemical potential whenever
the given molecule is in the presence of another molecule or of a solid surface. Second,
although we have referred to the scheme and to Löwdin's population analysis, no
implication is made that the above analysis depends on either assumption. As has
been mentioned, it has been designed for general all-valence SCF schemes. Also the
introduction of Mulliken's population analysis is straightforward, since in that case

and the whole derivation above can be applied to the Mulliken population without
any difficulty.
Acknowledgement. The Author thanks the Italian National Research Council (CNR)
and the Italian Ministry of Universities (MURST) for support.

References
1. J. Hinze, M. A. Whitehead, and H. H. Jaffé, J. Am. Chem. Soc., 85, 184
(1963) .
2. G. Del Re, J. Chem. Soc. Far. Trans., 77 2067-2076 (1981).
,
3. R. S. Mulliken, J. Chem. Phys., 2, 782 (1934).

4. G. Berthier, Ph. Millié, and A. Veillard, J. Chimie Phys. , 62, 8 (1965).
5. G. De Brouckère, Theor. Chim. Acta, 19, 310 (1970).
6. G. Del Re, P. Otto, J. Ladik, Isr. J. Chem., 19, 265 (1970).

7. R. S. Mulliken, J. Am. Chem. Soc., 72, 600 (1950); 74, 811 (1952).
8. G. Del Re, P. Otto, J. Ladik, Int. J. Quant. Chem., 37, 497 (1990).
9. R. T. Sanderson, Science, 114, 670 (1951).

10. A. Streitwieser jr., Molecular Orbital Theory for Organic Chemists, Wiley &
Sons, New York, 1961.
11. G. Berthier, A. Daoudi, M. Suard, J. Mol. Struct. (Theochem), 179, 407
(1988).
12. G. Del Re, J. Mol. Struct. (Theochem), 169, 487 (1988).
13. J.-Y. Saillard, R. Hoffmann, J. Am. Chem. Soc., 106, 2006 (1984), 74, 811
(1952).
14. L. C. Cusachs, J. Chem. Phys., 43, S157 (1965).