DOI: 10.1063/1.1730173. LCAO-MO SCF Study of B2

10.1063/1.1730173

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An LCAO molecular orbital study of B2 was made for three distances of the internuclear parameter. SCF molecular orbitals were obtained for the 3Σg— state, which is the reported ground state of the molecule. Total molecular energies of other low-lying states were calculated using the 3Σg— SCF molecular orbitals. These results indicate that the 5Σu— state is the ground state of B2; however, the 3Σg— and 3Πu states lie only about 1.5 ev above the 5Σu— state and may become lower in a more refined calculation. A Mulliken electronic population analysis was applied to B2. For comparative purposes a summary of overlap and atomic populations of Li2, C2, N2, and O2 is included.

Bibliography

Padgett, A. A., & Griffing, V. (1959). LCAO-MO SCF Study of B2. The Journal of Chemical Physics, 30(5), 1286â1291.

Authors 2

Alice A. Padgett (first)
Virginia Griffing (additional)

References 23 Referenced 27

10.1103/RevModPhys.23.69 / Revs. Modern Phys. (1951)
{'key': '2024020818375046400_r2', 'first-page': '165', 'volume': 'A18', 'year': '1940', 'journal-title': 'Can. J. Research'} / Can. J. Research (1940)
{'key': '2024020818375046400_r3', 'first-page': '3', 'volume': '4', 'year': '1932', 'journal-title': 'Revs. Modern Phys.'} / Revs. Modern Phys. (1932)
{'key': '2024020818375046400_r4', 'first-page': '349', 'volume': '19', 'year': '1951', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1951)
{'key': '2024020818375046400_r5'}
{'key': '2024020818375046400_r6'}
{'key': '2024020818375046400_r7'}
{'key': '2024020818375046400_r8', 'first-page': '420', 'volume': '5a', 'year': '1950', 'journal-title': 'Z. Naturforsch.'} / Z. Naturforsch. (1950)
{'key': '2024020818375046400_r8a', 'first-page': '177', 'volume': '6a', 'year': '1951', 'journal-title': 'Z. Naturforsch. A'} / Z. Naturforsch. A (1951)
{'key': '2024020818375046400_r9'}
10.1063/1.1748100 / J. Chem. Phys. (1951)
{'key': '2024020818375046400_r11'}
10.1063/1.1748101 / J. Chem. Phys. (1951)
10.1063/1.1742881 / J. Chem. Phys. (1956)
{'key': '2024020818375046400_r14'}
{'key': '2024020818375046400_r15'}
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10.1143/JPSJ.12.1355 / J. Phys. Soc. Japan (1957)
10.1063/1.1742031 / J. Chem. Phys. (1955)
10.1143/JPSJ.12.707 / J. Phys. Soc. Japan (1957)
10.1246/bcsj.29.331 / Bull. Chem. Soc. Japan (1956)

Dates

Type	When
Created	20 years, 8 months ago (Jan. 5, 2005, 9:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 2:07 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:06 a.m.)
Issued	66 years, 4 months ago (May 1, 1959)
Published	66 years, 4 months ago (May 1, 1959)
Published Print	66 years, 4 months ago (May 1, 1959)

Funders 0

None

BibTeX

@article{Padgett_1959, title={LCAO-MO SCF Study of B2}, volume={30}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1730173}, DOI={10.1063/1.1730173}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Padgett, Alice A. and Griffing, Virginia}, year={1959}, month=may, pages={1286–1291} }

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