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Reduced first order density matrix for the Be ground state

✍ Scribed by Carlos F. Bunge

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
505 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A reduced first order density matrix for the Be ground state is computed from an extensive configuration interaction (CI) wave function. A sequence of increasingly accurate CI wave functions Ξ¦__~q~__ converging towards the exact Ξ¨ is used to assess the quality of the results which include approximate bounds for the overlaps γ€ˆΞ¦__~q~__|Ψ〉, electron–nuclear coalescence cusp data, Weinhold's overlap between density matrices, virial ratios, occupation number spectra, and some expectation values. The nuclear magnetic shielding constant and the molar diamagnetic susceptibility are determined with 2.0 and 1.5% of uncertainty, respectively.

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