DOI: 10.1098/rspa.1973.0057. The theoretical description of ionic states observed by high energy photoelectron spectroscopy

The theoretical description of ionic states observed by high energy photoelectron spectroscopy

10.1098/rspa.1973.0057

Crossref journal-article

The Royal Society

Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences (175)

Abstract

Core ionization potentials of some simple first-row molecules are calculated from ab initio molecular wavefunctions in a number of approximations. Valence orbital relaxation is included by performing configuration interaction calculations utilizing the virtual orbitals of the neutral species. By this method, with the use of an atomic orbital basis of double zeta quality or better, very good agreement with experimental core binding energies is obtained. The origin of the satellite peaks observed in high-energy photoelectron spectra is discussed with the aid of these calculations.

Bibliography

The theoretical description of ionic states observed by high energy photoelectron spectroscopy. (1973). Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences, 333(1593), 201â215.

Authors 0

None

References 29 Referenced 27

{'key': 'p_1', 'author': 'Bagus P. S.', 'year': '1965', 'journal-title': 'Phys. Rev. 139, A 619.'} / Phys. Rev. 139, A 619. by Bagus P. S. (1965)
{'key': 'p_2', 'first-page': '570', 'volume': '9', 'author': 'Barber M.', 'year': '1971', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Barber M. (1971)
{'key': 'p_3', 'first-page': '333', 'volume': '3', 'author': 'Basch H.', 'year': '1969', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Basch H. (1969)
Carlson T. A. Krause M. O. & Moddeman W. E. 1971 Phys. 32 C4- 76. (10.1051/jphyscol:1971416)
{'key': 'p_5', 'first-page': '2686', 'article-title': 'J. chem', 'volume': '38', 'author': 'Raimondi D. L.', 'year': '1963', 'journal-title': 'Phys.'} / Phys. / J. chem by Raimondi D. L. (1963)
Clementi E. 1965 Tables of atomic wavefunctions. I.B.M. Corp. (10.1147/JRD.1965.5392159)
{'key': 'p_7', 'first-page': '3295', 'article-title': 'J. chem', 'volume': '52', 'author': 'Davis D. W.', 'year': '1970', 'journal-title': 'Phys.'} / Phys. / J. chem by Davis D. W. (1970)
10.1103/PhysRev.124.1866
{'key': 'p_9', 'first-page': '224', 'volume': '11', 'author': 'Gelius U.', 'year': '1971', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Gelius U. (1971)
{'key': 'p_10', 'first-page': '471', 'volume': '4', 'author': 'Gelius U.', 'year': '1970', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Gelius U. (1970)
{'key': 'p_11', 'first-page': '539', 'volume': '9', 'author': 'Gianturco F. A.', 'year': '1971', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Gianturco F. A. (1971)
{'key': 'p_12', 'first-page': '2642', 'article-title': 'Inorg', 'volume': '8', 'author': 'Hendrickson D. N.', 'year': '1969', 'journal-title': 'Ghem.'} / Ghem. / Inorg by Hendrickson D. N. (1969)
10.1039/sf9680200015
{'key': 'p_14', 'first-page': '3315', 'article-title': 'J. chem', 'volume': '49', 'author': 'Hollander J. M.', 'year': '1968', 'journal-title': 'Phys.'} / Phys. / J. chem by Hollander J. M. (1968)
Koopmans T. 1933 Physica 1 104. (10.1136/bmj.1.3759.104)
10.1103/PhysRev.97.1490
10.1103/PhysRev.43.830
{'key': 'p_18', 'first-page': '282', 'volume': '7', 'author': 'Manne R.', 'year': '1970', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Manne R. (1970)
McWeeny R. & Sutcliffe B. T. 1969 Methods of molecular quantum mechanics. Academic Press.
10.1016/0009-2614(71)85052-2
{'key': 'p_21', 'first-page': '183', 'article-title': 'J . chem', 'volume': '23', 'author': 'Mulliken R. S.', 'year': '1955', 'journal-title': 'Phys.'} / Phys. / J . chem by Mulliken R. S. (1955)
Pilar F. L. 1968 Elementary quantum chemistry. New York: McGraw-Hill.
{'key': 'p_23', 'first-page': '81', 'article-title': 'Proc. phys', 'volume': '68', 'author': 'Pople J. A.', 'year': '1955', 'journal-title': 'Soc. (Lond.) A'} / Soc. (Lond.) A / Proc. phys by Pople J. A. (1955)
{'key': 'p_24', 'first-page': '69', 'article-title': 'Rev. mod', 'volume': '23', 'author': 'Roothaan C. C. J.', 'year': '1951', 'journal-title': 'Phys.'} / Phys. / Rev. mod by Roothaan C. C. J. (1951)
{'key': 'p_25', 'first-page': '50', 'volume': '5', 'author': 'Schwartz M. E.', 'year': '1970', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Schwartz M. E. (1970)
Siegbahn K. Nordling C. Johansson G. Hedman J. Heden P. F. Hamrin K. Gelius U. Bergmark T. Werme L. O. Manne R. & Baer Y. 1969 ESGA applied tofree molecules. Amsterdam: North-Holland.
{'key': 'p_27', 'first-page': '4184', 'article-title': 'J . Am. chem', 'volume': '92', 'author': 'Thomas T. D.', 'year': '1970', 'journal-title': 'Soc.'} / Soc. / J . Am. chem by Thomas T. D. (1970)
{'key': 'p_28', 'first-page': '1744', 'article-title': '6 J. chem', 'volume': '53', 'author': 'Thomas T. D.', 'year': '1970', 'journal-title': 'Phys.'} / Phys. / 6 J. chem by Thomas T. D. (1970)
{'key': 'p_29', 'first-page': '479', 'volume': '9', 'author': 'Yerhaegen G.', 'year': '1971', 'journal-title': 'Ghem. Phys. Lett.'} / Ghem. Phys. Lett. by Yerhaegen G. (1971)

Dates

Type	When
Created	18 years, 8 months ago (Dec. 15, 2006, 1:37 p.m.)
Deposited	4 years, 6 months ago (Feb. 20, 2021, 3:54 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 8:22 p.m.)
Issued	52 years, 3 months ago (May 1, 1973)
Published	52 years, 3 months ago (May 1, 1973)
Published Online	28 years, 7 months ago (Jan. 1, 1997)
Published Print	52 years, 3 months ago (May 1, 1973)

Funders 0

None

BibTeX

@article{1973, volume={333}, ISSN={0080-4630}, url={http://dx.doi.org/10.1098/rspa.1973.0057}, DOI={10.1098/rspa.1973.0057}, number={1593}, journal={Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences}, publisher={The Royal Society}, year={1973}, month=may, pages={201–215} }

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