April 1, 1986

Completely numerical calculations on diatomic molecules in the local-density approximation

Key Points

Key points are not available for this paper at this time.

Abstract

We have carried out completely numerical molecular-orbital calculations (i. e. , no linear-combination-of-atomic-orbitals basis sets or cellular approximations) on 13 first- and second-row dimers from H₂ to Cl₂ in the local-density approximation. The resulting ground-state bond lengths, dissociation energies, and vibrational frequencies are reported and compared with experimental values.

KI fragen

Bookmark

View Full Paper

Cite This Study

Axel D. Becke (Tue,) studied this question.

synapsesocial.com/papers/6a06bbf66b3d000707582ec8 https://doi.org/https://doi.org/10.1103/physreva.33.2786

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Local exchange‐correlation approximations and first‐row molecular dissociation energies1985 · 67 citations
2Local Spin-Density Description of Multiple Metal-Metal Bonding:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Mo</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>1983 · 62 citations
3The self-consistent field for molecules and solids1974 · 1,046 citations
4Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis1980 · 20,687 citations
5American Institute of Physics Handbook1957 · 1,064 citations

KI fragen

Bookmark

View Full Paper