DOI: 10.1063/1.1436482. Sulfur 1s excitation of S2 and S8: Core–valence- and valence–valence–exchange interaction and geometry-specific transitions

Sulfur 1s excitation of S2 and S8: Core–valence- and valence–valence–exchange interaction and geometry-specific transitions

10.1063/1.1436482

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Sulfur 1s excitation of S2 and S8 is reported. The experiments made use of monochromatic synchrotron radiation from the BW-1 beam line at the HASYLAB (Hamburg, Germany), where total cation yields and photoionization mass spectra were investigated as a function of the source temperature that was used for evaporation of α-sulfur. The near-edge structure undergoes characteristic changes as a function of the source temperature, reflecting significant size- and geometry-dependent changes in electronic structure of the sulfur clusters. The detailed analysis of the near-edge features is obtained from ab initio (MR-SDCI) calculations that focus on S8 and S2. The present results are discussed in comparison to previous work on inner-shell excited sulfur clusters as well as condensed sulfur. The near-edge structure of S2 is compared to that of O2 and Se2, yielding characteristic differences in core–valence and valence–valence–exchange interaction.

Bibliography

RÃ¼hl, E., Flesch, R., Tappe, W., Novikov, D., & Kosugi, N. (2002). Sulfur 1s excitation of S2 and S8: Coreâvalence- and valenceâvalenceâexchange interaction and geometry-specific transitions. The Journal of Chemical Physics, 116(8), 3316â3322.

Authors 5

E. Rühl (first)
R. Flesch (additional)
W. Tappe (additional)
D. Novikov (additional)
N. Kosugi (additional)

References 31 Referenced 17

10.1021/cr60301a003 / Chem. Rev. (1976)
10.1007/3-540-11345-2_10 / Top. Curr. Chem. (1982)
10.1063/1.459583 / J. Chem. Phys. (1990)
10.1021/ja00180a012 / J. Am. Chem. Soc. (1990)
10.1021/jp003339g / J. Phys. Chem. A (2001)
10.1063/1.1734241 / J. Chem. Phys. (1963)
10.1063/1.1725111 / J. Chem. Phys. (1964)
{'key': '2024020709214346800_r7'}
10.1063/1.447410 / J. Chem. Phys. (1984)
10.1063/1.477589 / J. Chem. Phys. (1998)
{'key': '2024020709214346800_r10', 'first-page': '193', 'volume': '101–103', 'year': '1999', 'journal-title': 'J. Electron Spectrosc. Relat. Phenom.'} / J. Electron Spectrosc. Relat. Phenom. (1999)
10.1016/0009-2614(76)80592-1 / Chem. Phys. Lett. (1976)
{'key': '2024020709214346800_r12'}
10.1088/0953-4075/29/23/019 / J. Phys. B (1996)
10.1103/PhysRevB.31.2634 / Phys. Rev. B (1985)
{'key': '2024020709214346800_r15'}
10.1063/1.1726649 / J. Chem. Phys. (1966)
10.1103/PhysRevA.34.1916 / Phys. Rev. A (1986)
10.1016/0009-2614(80)85259-6 / Chem. Phys. Lett. (1980)
10.1007/BF00528137 / Theor. Chim. Acta (1987)
10.1016/0009-2614(82)83604-X / Chem. Phys. Lett. (1982)
{'key': '2024020709214346800_r20'}
10.1007/BF01445002 / Z. Phys. D: At., Mol. Clusters (1994)
10.1103/PhysRevLett.65.988 / Phys. Rev. Lett. (1990)
10.1016/0009-2614(92)85177-C / Chem. Phys. Lett. (1992)
{'key': '2024020709214346800_r24'}
{'key': '2024020709214346800_r25'}
{'key': '2024020709214346800_r26'}
10.1103/PhysRevLett.72.3961 / Phys. Rev. Lett. (1994)
10.1143/JPSJ.69.2850 / J. Phys. Soc. Jpn. (2000)
10.1063/1.555595 / J. Phys. Chem. Ref. Data (1979)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:24 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 10:04 a.m.)
Indexed	1 year, 5 months ago (April 1, 2024, 10:31 a.m.)
Issued	23 years, 6 months ago (Feb. 22, 2002)
Published	23 years, 6 months ago (Feb. 22, 2002)
Published Print	23 years, 6 months ago (Feb. 22, 2002)

Funders 0

None

BibTeX

@article{R_hl_2002, title={Sulfur 1s excitation of S2 and S8: Core–valence- and valence–valence–exchange interaction and geometry-specific transitions}, volume={116}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1436482}, DOI={10.1063/1.1436482}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rühl, E. and Flesch, R. and Tappe, W. and Novikov, D. and Kosugi, N.}, year={2002}, month=feb, pages={3316–3322} }

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