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• W2051217639 abstract "Abstract Upper and lower bound expressions are derived to the second‐order energy relating to an unperturbed degenerate excited state in those cases where both the first‐order energy and the off diagonal matrix elements in the secular equation vanish, making use of the partitioning technique, operator inequalities and inner projection approach. These expressions, which involve an arbitrary basis, are then developed to yield reasonably good bounds to van der Waals dispersion energies for systems of the type H (first excited state) — other atom b (ground state). The particular choice of basis used in the development yields the latter bounds easy to evaluate by expressing them in terms of the ground state sum rule values, S ( k ) of atom b . This same choice is also utilized in Lindner and Löwdin's expressions [1] to obtain bounds to systems of the type H (ground state) — other atom b (ground state) that are comparable to those found by other more elaborate semi‐empirical methods." @default.
• W2051217639 created "2016-06-24" @default.
• W2051217639 creator A5082909951 @default.
• W2051217639 date "1971-09-01" @default.
• W2051217639 modified "2023-10-16" @default.
• W2051217639 title "Bounds to second-order perturbation energies (particularly dispersion) for excited states" @default.
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• W2051217639 doi "https://doi.org/10.1002/qua.560050506" @default.
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