DOI: 10.1063/1.445412. Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the <i>X</i>α model

Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the Xα model

10.1063/1.445412

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In an attempt to perform thorough and accurate linear combination of atomic orbitals (LCAO) Xα, calculations on C2 and Si2, the effects of basis set composition on the computed spectroscopic constants are investigated for the first time. The questions of how to tell if an adequate basis set has been found and what Xα state corresponds to the lowest state of 1Σ+g symmetry which involves strong electron correlation effects are addressed. With the larger bases, general agreement with experiment and previous density functional calculations are obtained. Remarkable agreement with the configuration interaction (CI) calculations of Bruna et al. on Si2 is obtained if the fractional occupation number method of Slater et al. is used.

Bibliography

Dunlap, B. I., & Mei, W. N. (1983). Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the XÎ± model. The Journal of Chemical Physics, 78(8), 4997â5003.

Authors 2

B. I. Dunlap (first)
W. N. Mei (additional)

References 36 Referenced 65

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:57 p.m.)
Indexed	1 month, 4 weeks ago (June 26, 2025, 3:25 a.m.)
Issued	42 years, 4 months ago (April 15, 1983)
Published	42 years, 4 months ago (April 15, 1983)
Published Print	42 years, 4 months ago (April 15, 1983)

Funders 0

None

BibTeX

@article{Dunlap_1983, title={Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the Xα model}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445412}, DOI={10.1063/1.445412}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dunlap, B. I. and Mei, W. N.}, year={1983}, month=apr, pages={4997–5003} }

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