DOI: 10.1063/1.450104. A b i n i t i o calculations on electronic states of Be13

A b i n i t i o calculations on electronic states of Be13

10.1063/1.450104

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A cluster of 13 beryllium atoms has been studied in ab initio Hartree–Fock calculations. The chosen geometric configuration has D3h symmetry and corresponds to a central Be with 12 atoms situated at the hexagonal close-packed, nearest-neighbor positions. The lowest energy electronic state among those investigated is 5A″1 and the first excited state is 5E″ lying at 1.12 eV. A total of 14 states were identified below 2.0 eV. The 5A′′1 Hartree–Fock ground state has a binding energy of 12.0 kcal/mol relative to the separated atoms and an ionization potential of 0.54 eV. Total valence energies, orbital energies, binding energies, electric field gradients, diamagnetic shielding constants, nuclear–electron potentials, second moments, and Mulliken populations are reported. In addition, the cluster calculations give a reasonable estimate for the Sternheimer correction to the electric field gradient of the bulk metal.

Bibliography

Ermler, W. C., Kern, C. W., Pitzer, R. M., & Winter, N. W. (1986). A bâi n i t i o calculations on electronic states of Be13. The Journal of Chemical Physics, 84(7), 3937â3943.

Authors 4

W. C. Ermler (first)
C. W. Kern (additional)
R. M. Pitzer (additional)
N. W. Winter (additional)

References 33 Referenced 29

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:30 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 3:50 a.m.)
Issued	39 years, 4 months ago (April 1, 1986)
Published	39 years, 4 months ago (April 1, 1986)
Published Print	39 years, 4 months ago (April 1, 1986)

Funders 0

None

BibTeX

@article{Ermler_1986, title={A b i n i t i o calculations on electronic states of Be13}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450104}, DOI={10.1063/1.450104}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ermler, W. C. and Kern, C. W. and Pitzer, R. M. and Winter, N. W.}, year={1986}, month=apr, pages={3937–3943} }

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