DOI: 10.1063/1.1712223. Geometry of Ozone and Azide Ion in Ground and Certain Excited States

Geometry of Ozone and Azide Ion in Ground and Certain Excited States

10.1063/1.1712223

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A series of ab initio SCF MO calculations for ground and various closed-shell excited states of O3 and N3− have been carried out with a view toward investigating relationships between the geometries of these states. The calculations give quantitative verification to many of the assumptions made in previous empirical theories dealing with this subject and enlarge the scope of former quantitative schemes to include more quantitative predictions relative to steepness of potential surfaces of molecular states. Thus it is shown that the calculated SCF total energy surfaces of both O3 and N3− can be compared quite concisely in terms of a small number of differentiating orbital-energy curves.

Bibliography

Peyerimhoff, S. D., & Buenker, R. J. (1967). Geometry of Ozone and Azide Ion in Ground and Certain Excited States. The Journal of Chemical Physics, 47(6), 1953â1966.

Authors 2

Sigrid D. Peyerimhoff (first)
Robert J. Buenker (additional)

References 24 Referenced 106

10.1063/1.1724155 / J. Chem. Phys. (1946)
10.1103/RevModPhys.14.204 / Rev. Mod. Phys. (1942)
{'key': '2023062705311751500_r3', 'first-page': '149', 'volume': '65', 'year': '1943', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1943)
{'key': '2023062705311751500_r4', 'first-page': '998', 'volume': '18', 'year': '1950', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1950)
10.1063/1.1700813 / J. Chem. Phys. (1956)
{'key': '2023062705311751500_r6'}
10.1063/1.1727634 / J. Chem. Phys. (1966)
10.1063/1.1728036 / J. Chem. Phys. (1966)
10.1063/1.1727388 / J. Chem. Phys. (1966)
10.1063/1.1726470 / J. Chem. Phys. (1966)
{'key': '2023062705311751500_r11'}
{'key': '2023062705311751500_r12'}
{'key': '2023062705311751500_r13'}
10.1063/1.1726327 / J. Chem. Phys. (1964)
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{'key': '2023062705311751500_r15'}
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{'key': '2023062705311751500_r17'}
{'key': '2023062705311751500_r18'}
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{'key': '2023062705311751500_r21', 'first-page': '1471', 'volume': '34', 'year': '1956', 'journal-title': 'Can. J. Phys.'} / Can. J. Phys. (1956)
10.1021/ja01451a005 / J. Am. Chem. Soc. (1920)
{'key': '2023062705311751500_r22a', 'first-page': '143', 'volume': '90', 'year': '1935', 'journal-title': 'Z. Krist.'} / Z. Krist. (1935)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	2 years, 2 months ago (June 27, 2023, 1:31 a.m.)
Indexed	3 weeks, 5 days ago (Aug. 7, 2025, 5:05 p.m.)
Issued	57 years, 11 months ago (Sept. 15, 1967)
Published	57 years, 11 months ago (Sept. 15, 1967)
Published Online	21 years, 4 months ago (May 3, 2004)
Published Print	57 years, 11 months ago (Sept. 15, 1967)

Funders 0

None

BibTeX

@article{Peyerimhoff_1967, title={Geometry of Ozone and Azide Ion in Ground and Certain Excited States}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1712223}, DOI={10.1063/1.1712223}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peyerimhoff, Sigrid D. and Buenker, Robert J.}, year={1967}, month=sep, pages={1953–1966} }

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