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Rigorous energy bounds for two-electron systems

. Journal of Mathematical Chemistry, 49 (10): 2177-2189 (November 2011)
DOI: 10.1007/s10910-011-9879-3

Abstract

Rigorous lower and upper bounds on the lowest three eigenvalues of the two-electron atomic Hamiltonian are obtained for the symmetry sectors 1 S, 3 S, 1 P, 3 P and the sector 3 P o with unnatural parity. The bounds result from three-dimensional projection operators and are given as explicit expressions that depend on the nuclear charge Z as parameter. They are designed for application within further analysis, and we exemplify this by demonstrating monotonicity properties of excitation energies.

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SpringerLink - Journal of Mathematical Chemistry, Volume 49, Number 10

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