ISSN:
1432-2234
Keywords:
Hartree-Fock orbital
;
Wave function
;
Asymptotic behavior
;
Molecular orbital
;
HOMO
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Handy et al. have shown that the asymptotic behavior of Hartree-Fock orbitals is controlled by the energy of highest occupied molecular orbital, except for the atomic case in which onlys-orbitals are occupied. However, their proof is not complete at one point. This point is clarified, and a more unified derivation is given. Further, we discuss the preexponential factorr α of the leading asymptotic termr α exp[−βr], where β=(−2εHOMO)1/2 and εHOMO is the orbital energy of HOMO. New results are obtained for linear molecules, and the results of several authors for atoms and non-linear molecules are reproduced.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01134860
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