Non-empirical SCF calculations on hydrogen-like molecules: The effect of nuclear charge on binding energy and bond length

Journal of the Chemical Society, Chemical Communications

Volumn 0, Issue 9, 1972, Pages 568-569

  Dunitz, J D ^a   Ha, T K ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 37049135389     PISSN: 00224936     EISSN: None     Source Type: Journal    
DOI: 10.1039/C39720000568     Document Type: Article

References (12)

1. T. L. Cottrell and L. E. Sutton, Proc. Roy. Soc, 1951, A207, 49;
2. See also A. C. Hurley, Proc. Roy. Soc., 1953, A218, 333;
3. M. J. Feinberg and K. Ruedenberg, J. Chem. Phys., 1971, 55, 5804.
4. S. Huzinaga, J. Chem. Phys., 1965, 42, 1293.
5. W. Kolos and C. C. J. Roothan, Rev. Mod. Phys., 1960, 32, 205, 219.
6. E. T. Stewart, Ann. Reports, 1961, 58, 7.
7. C. C. J. Roothan and A. W. Weiss, Rev. Mod. Phys., 1960, 32, 194.
8. L. Pauling, "Nature of the Chemical Bond", Cornell and Oxford University Press, 3rd edn., p. 91, 1960.
9. The value 1-17 for maximum bonding energy is, not unexpectedly, close to the values derived for the "effective nuclear charge" in early variational treatments of the H2 molecule, e.g. S. Wang, Phys. Rev., 1928, 31, 579.
10. L. Pauling, J. Chem. Phys., 1933, 1, 56;
11. A. S. Hurley and V. W. Matsen, J. Chem. Phys., 1961, 34, 1919;
12. H. Preuss, Mol. Phys. 1964 8, 235.