On bound state computations in three- and four-electron atomic systems |
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Authors: | A M Frolov and D M Wardlaw |
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Institution: | 1.Department of Chemistry,University of Western Ontario London,Ontario,Canada |
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Abstract: | A variational approach is developed for bound state calculations in three- and four-electron atomic systems. This approach
can be applied to determine, in principle, an arbitrary bound state in three- and four-electron ions and atoms. Our variational
wave functions are constructed from four- and five-body Gaussoids that respectively depend on six (r
12, r
13, r
14, r
23, r
24, r
34) and ten (r
12, r
13, r
14, r
15, r
23, r
24, r
25, r
34, r
35 and r
45) relative coordinates. The approach allows operating with the more than one electron spin functions. In particular, the trial
wave functions for the 1
S states in four-electron atomic systems include the two independent spin functions χ1 = αβαβ + βαβα − βααβ − αββα and χ2 = 2ααββ + 2ββαα − βααβ − αββα − βαβα − αβαβ. We also discuss the construction of variational wave functions for the excited
23
S states in four- electron atomic systems. |
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Keywords: | |
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