ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Analytical formulas are given for the orbital contributions to two-electron properties such as 〈r12n〉, with n = -2, -1, 1, 2, 3, and 4, for atomic systems in which orbitals are expanded as linear combinations of Gaussian functions. Numerical values for all possible contributions in the atoms Li to Ne have been calculated at the Hartree-Fock level. These quantities are compared and discussed to show what kind of information can be obtained from such quantities. The influence of the basis set size has also been considered.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180610
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