ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The orbital behavior of both the singlet and triplet Rydberg series for 1sns configurations of the He atom has been investigated using one- and two-configuration Hartree-Fock wave functions. The core orbital within the triplet series changes negligibly; however, a contract trend is noticeable as the Rydberg orbital penetrates more into the core region, which is in contrast to that found in the 1s2ns 2S Rydberg series of Li atom. Although some properties of the whole atom can be calculated, the core relaxation of the singlet series can not be drawn without ambiguity because a two-configuration correlated wave function has to be used, and thus the orbital picture is lost.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540060404
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