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• W1964734531 abstract "Abstract Fourier transform considerations indicate that the small p behavior of an atomic orbital's spherically averaged momentum distribution (MD) is dominated by the solution of the asymptotic Hartree-Fock equations neglecting exchange terms. Fourier transforming this large r behavior results in a large r approximation (LRA) for the shape of the orbital's MD which depends only on the orbital's energy and angular momentum. Tests on the valence orbitals of neon show that the LRA describes the shape of the orbital's MD reasonably well, especially in the case of the highest occupied orbital. Direct application of the LRA to molecules is found to work well in cases where the molecular orbital is sufficiently atomic-like. The LRA may also be applied indirectly to molecules as a means of choosing diffuse functions. This has been done for the STO-3G, 6-21G, and 4-31G basis sets. Before adding diffuse functions, the lone pair orbitals of NH 3 , H 2 O, and HF are poorly described by these basis sets. This problem is eliminated by the inclusion of the LRA determined diffuse functions in the basis sets. Thus the LRA is a simple approximation which can be used both as an interpretational tool and as a guide for improving the calculation of orbital MDs." @default.
• W1964734531 created "2016-06-24" @default.
• W1964734531 creator A5000568663 @default.
• W1964734531 creator A5015877374 @default.
• W1964734531 date "1989-04-01" @default.
• W1964734531 modified "2023-09-27" @default.
• W1964734531 title "Large r approximation for spherically averaged momentum distributions" @default.
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• W1964734531 doi "https://doi.org/10.1016/0301-0104(89)80033-3" @default.
• W1964734531 hasPublicationYear "1989" @default.
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