On bound state computations in three- and four-electron atomic systems

preprint2010arXivOpen access

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 which depend upon the six (r12,r13,r14,r23,r24,r34r_{12}, r_{13}, r_{14}, r_{23}, r_{24}, r_{34}) and ten (r12,r13,r14,r15,r23,r24,r25,r34,r35r_{12}, r_{13}, r_{14}, r_{15}, r_{23}, r_{24}, r_{25}, r_{34}, r_{35} and r45r_{45}) relative coordinates, respectively. The approach allows one to operate with the different number of electron spin functions. In particular, the trial wave functions for the 1S{}^1S-states in four-electron atomic systems include the two independent spin functions χ1=αβαβ+βαβα−βααβ−αββαχ_1 = αβαβ+ βαβα- βααβ- αββα and χ2=2ααββ+2ββαα−βααβ−αββα−βαβα−αβαβχ_2 = 2 ααββ+ 2 ββαα- βααβ- αββα- βαβα- αβαβ. We also discuss the construction of variational wave functions for the excited 23S2^3S-states in four-electron atomic systems.

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