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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 31, 1976 - Issue 2
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Original Articles

Ionization potentials and bond lengths for CO, N2, and F2 using the SCF-Xα-SW method: A study of the effect of overlapping spheres

D.R. Salahub General Electric Corporate Research and Development, Schenectady, New York, 12301
,
R.P. Messmer General Electric Corporate Research and Development, Schenectady, New York, 12301View further author information
&
K.H. Johnson Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139View further author information
Pages 529-534 | Received 21 Jul 1975, Published online: 23 Aug 2006

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R. Hoogewijs & J. Vennik. (1985) Applicability of the SCF-Xα-SW method in the study of the stability of doubly positive microclusters: N++ 2 . Molecular Physics 55:1, pages 61-64.
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S. Nagel. (1983) Study of charge density approximations for multiple scattering X α calculations. Molecular Physics 48:1, pages 161-174.
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BlairN. McMaster, VedeneH. Smith$suffix/text()$suffix/text() & DennisR. Salahub. (1982) SCF-Xα-SW electron densities with the overlapping sphere approximation. Molecular Physics 46:3, pages 449-463.
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Janusz Mrozek, VedeneH. Smith$suffix/text()$suffix/text(), DennisR. Salahub, Piet Ros & Alon Rozendaal. (1980) Electron density in Si2 and Cl2 . Molecular Physics 41:3, pages 509-517.
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AnikoE. Foti, VedeneH. Smith$suffix/text()$suffix/text(), S. Kishner, M.S. Gopinathan & M.A. Whitehead. (1978) Comparison of SCF-Xα-SW and CNDO/BW calculations on S4N4H4 and F4S4N4 . Molecular Physics 35:1, pages 111-127.
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JoeG. Norman$suffix/text()$suffix/text(). (1976) Non-empirical versus empirical choices for overlapping-sphere radii ratios in SCF-Xα-SW calculations on ClO4 - and SO2 . Molecular Physics 31:4, pages 1191-1198.
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Articles from other publishers (71)

Tom Ziegler. 2012. Molecular Electronic Structures of Transition Metal Complexes II. Molecular Electronic Structures of Transition Metal Complexes II 1 38 .
K. Lucas & M. Luckas. 2002. VDI-Wärmeatlas. VDI-Wärmeatlas 107 523 .
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Hong Gong‐Yi & Li Le‐Min. (2010) Comparison study of several numerical integration schemes used in calculations of density functional theory,. Chinese Journal of Chemistry 14:4, pages 289-296.
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Peter Senn. (1992) Determination of atomic sphere RADII for SCF-XαSW calculations. Computers & Chemistry 16:3, pages 201-205.
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Y. Takai & K.H. Johnson. (1992) SCF-Xα-SW calculations for small molecules using the optimization technique of atomic-sphere radii. Chemical Physics Letters 189:6, pages 518-523.
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Debbie Fu-Tai Tuan & Garry W. Loar. (1991) Corrections for overlapping spheres in the self-consistent field Xα scattered wave method. Journal of Molecular Structure: THEOCHEM 228, pages 167-180.
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R Fournier & D.R Salahub. (1991) Effect of oxygen chemisorption on the magnetism of small nickel clusters. Surface Science 245:3, pages 263-279.
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P. Decleva, G. Fronzoni & A. Lisini. 1991. Density Functional Methods in Chemistry. Density Functional Methods in Chemistry 323 336 .
Debbie Fu-Tai Tuan & Gary W. Loar. (1990) Corrections of overlapping spheres in the self-consistent field Xα scattered-wave method. Journal of Molecular Structure 223, pages 123-148.
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A. I. Dement'ev, V. Ya. Simkin & I. A. Topol'. (1988) Electronic structure of titanium monoxide by the X?-SW and CI methods. Theoretical and Experimental Chemistry 24:2, pages 206-209.
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F. Raatz & D.R. Salahub. (1986) Electronic and magnetic structure of CO on nickel clusters. Surface Science 176:1-2, pages 219-248.
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Jerzy Moc, Zdzisław Latajka & Henryk Ratajczak. (1986) Electronic structure of the CF3 radical by the SW Xα method. Journal of Molecular Structure: THEOCHEM 138:3-4, pages 353-360.
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J. Moc, Z. Latajka & H. Ratajczak. (1986) Theoretical study of the CCl3 radical. Zeitschrift f�r Physik D Atoms, Molecules and Clusters 4:2, pages 185-188.
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V. D. Yumatov, A. V. Okotrub, L. N. Mazalov, V. N. Mit'kin, D. M. Tolstyakov & S. V. Zemskov. (1986) X-Ray spectra and electronic structure of the F2 molecule. Journal of Structural Chemistry 27:1, pages 157-159.
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A. Selmani, J.M. Sichel & D.R. Salahub. (1985) Chemisorption of O2 ON Ag(110): A molecular orbital cluster study. Surface Science 157:1, pages 208-232.
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David M. Sherman. (1985) The electronic structures of Fe3+ coordination sites in iron oxides: Applications to spectra, bonding, and magnetism. Physics and Chemistry of Minerals 12:3, pages 161-175.
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P. V. Avramov, A. V. Kondratenko & K. M. Neiman. (1985) Investigation of potential curves of ionized states of homonuclear molecules N2 and F2 by means of self-consistent field X? scattered wave method. Journal of Structural Chemistry 26:1, pages 5-11.
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Eric A. Rohlfing, D. M. Cox, A. Kaldor & K. H. Johnson. (1984) Photoionization spectra and electronic structure of small iron clusters. The Journal of Chemical Physics 81:9, pages 3846-3851.
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D. R. Salahub & F. Raatz. (1984) Effects of chemisorption and alloying on the magnetism of nickel clusters. International Journal of Quantum Chemistry 26:S18, pages 173-182.
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V Heera, G Seifert & P Ziesche. (1984) A semi-relativistic variant of the scattered-wave Xα method. Journal of Physics B: Atomic and Molecular Physics 17:4, pages 519-530.
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G. E. Laramore. (1984) Analysis of the major Auger transitions in CO and with the use of the self-consistent-field multiple-scattering method . Physical Review A 29:1, pages 23-29.
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E R Dietz. (1983) Scattered-wave calculations of the P L X-ray emission spectrum of ligand-substituted phosphorus oxyanions. Journal of Physics B: Atomic and Molecular Physics 16:24, pages 4593-4599.
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Giancarlo De Alti, Piero Decleva & Adriana Lisini. (1983) MS Xα and LCAO Xα calculations of ionization potentials. A comparison with Koopmans' theorem and accurate calculations. Chemical Physics 76:2, pages 185-193.
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A. Pellegatti, B.N. McMaster & D.R. Salahub. (1983) Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method. Chemical Physics 75:1, pages 83-89.
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S. H. Lamson & R. P. Messmer. (1982) Screening of core holes in isolated and chemisorbed carbon monoxide. Physical Review B 25:12, pages 7209-7220.
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J.M. Dyke, A. Morris, A.M.A. Ridha & J.G. Snijders. (1982) Gas phase high temperature photoelectron spectroscopy: The tin monoxide molecule. Chemical Physics 67:3, pages 245-253.
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Giancarlo De Alti, Piero Decleva & Adriana Lisini. (1982) On the validity of the Xα method in the computation of ionization potentials. A comparison of the results for small molecules. Chemical Physics 66:3, pages 425-433.
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R. P. Messmer, S. H. Lamson & D. R. Salahub. (1982) Interpretation of satellite structure in the x-ray photoelectron spectra of CO adsorbed on Cu(100). Physical Review B 25:6, pages 3576-3592.
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G. V. Gadiyak, V. G. Malkin, Yu. N. Morokov & S. V. Chernov. (1982) A comparative analysis of the applicability of X? methods for the calculation of molecules and clusters. Journal of Structural Chemistry 23:2, pages 274-289.
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A. S. Chesnyi & I. A. Topol'. (1982) SCF-X? scattered-wave calculation of oscillator strengths for electronic transitions for diatomic molecules. Theoretical and Experimental Chemistry 17:3, pages 238-244.
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Chiang Y. Yang, K. H. Johnson, D. R. Salahub, J. Kaspar & R. P. Messmer. (1981) Iron clusters: Electronic structure and magnetism. Physical Review B 24:10, pages 5673-5692.
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L. Scheire, R. Rotthier & P. Phariseau. (2004) MSW – SCF – X α studies of some silicon compounds. I. Iminosilicon (HNSi) . International Journal of Quantum Chemistry 20:4, pages 879-885.
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I. A. Howard, G. W. Pratt, K. H. Johnson & G. Dresselhaus. (1981) Electronic energy levels of intermediates in the nickel carbonylation reaction. The Journal of Chemical Physics 74:6, pages 3415-3419.
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E. R. Dietz. (1981) Scattered-wave study of the magnetic properties of the potassium trimer. Physical Review A 23:2, pages 751-757.
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I. A. Topol'A. V. Kondratenko, L. N. Mazalov, G. N. Dolenko & S. A. Chesnyi. (1981) An SCF-X ? -SW and x-ray spectral study of the electronic structure of the PCl3 molecule. Journal of Structural Chemistry 22:2, pages 161-167.
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A.E. Foti, V.H. SmithJr.Jr. & S. Fliszár. (1980) Charge distributions and chemical effects. Journal of Molecular Structure 68, pages 227-234.
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David A. Case, Michael Cook & Martin Karplus. (1980) Application of X α multiple-scattering theory to planar organic molecules: One-electron properties and ionization potentials of benzene, pyridine, pyrazine, pyrrole, and imidazole . The Journal of Chemical Physics 73:7, pages 3294-3313.
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Giancarlo De Alti, Piero Decleva & Adriana Lisini. (1980) MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules. Journal of Molecular Structure 66, pages 265-271.
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A.S. Chesnyi, I.A. Topol & N.G. Rambidi. (1980) Calculation of one-electron properties of diatomic molecules using the SCF-Xα scattered-wave method. Chemical Physics 49:1, pages 107-115.
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L. Scheire, P. Phariseau, R. Nuyts, A.E. Foti & V.H. SmithJr.Jr.. (1980) On the electronic structure of the xenon fluorides. Physica A: Statistical Mechanics and its Applications 101:1, pages 22-48.
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Michel Roche, Dennis R. Salahub & Richard P. Messmer. (1980) Scattered-wave calculations of photoionization cross-sections and asymmetry parameters for CO, H2O and H2S. Journal of Electron Spectroscopy and Related Phenomena 19:2, pages 273-284.
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I. A. Topol'A. I. Dement'ev. (1980) SCF X? scattered-wave calculations of the electronic structure of small molecules. Journal of Structural Chemistry 21:2, pages 131-134.
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I. A. Topol'A. I. Dement'ev. (1980) SCF X? scattered-wave calculations of the electronic structure of small molecules. Journal of Structural Chemistry 21:2, pages 123-126.
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Igor A. Topol, Nikolaj F. Stepanov & Vasilij M. Kovba. (1980) Electronic structure and electronic absorption spectra of molybdenum and tungsten oxotetrachlorides. Theoretica Chimica Acta 56:4, pages 297-306.
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I. A. Topol'N. F. Stepanov & V. M. Kovba. (1980) Experimental and theoretical study of the electronic spectra of molybdenum and tungsten oxotetrachlorides. Theoretical and Experimental Chemistry 15:6, pages 548-553.
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A. S. Chesnyi, I. A. Topol'S. L. Bazhenov. (1980) Calculation of the one-electron properties of diatomic molecules in the overlapping atomic sphere approximation of the SCF-X? scattered-wave method. Theoretical and Experimental Chemistry 16:2, pages 125-134.
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Mark H. McAdon & Daniel D. Konowalow. (1979) The MTXα R method. III. A study of the ground states of H2, LiH, and NaH . The Journal of Chemical Physics 71:7, pages 3089-3098.
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Daniel D. Konowalow, Mark H. McAdon, Marcy E. Rosenkrantz, Paul Maffuid, Jack P. Freinhar, Randall J. Ottman, Reid Bennett & Paul Tipton. (1979) The canonical exchange energy modulation parameters in molecular MTXα calculations. Some first row homonuclear diatomic molecules. Chemical Physics Letters 65:3, pages 494-499.
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R. Roberge & D. R. Salahub. (1979) Valence and Rydberg excited states of H2S: An SCF- X α-SW molecular orbital study . The Journal of Chemical Physics 70:3, pages 1177-1186.
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Jacques Weber & Michel Geoffroy. (1979) Potential energy surfaces and the multiple scattering (MS) Xα method: A new study of the cases H2O and NH3. Journal of Molecular Structure 51, pages 141-144.
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H. L. Yu. (1978) Theoretical study of CO chemisorption on nickel and copper surfaces. The Journal of Chemical Physics 69:4, pages 1755-1763.
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Aniko E. Foti, Vedene H. SmithJr.Jr. & Dennis R. Salahub. (1978) Explanation for the structural differences of S2+4, S04 and S2−4. Chemical Physics Letters 57:1, pages 33-36.
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A. P. Ginsberg & C. R. Brundle. (1978) The electronic structure and the optical and photoelectron spectra of carbon subsulfide. The Journal of Chemical Physics 68:11, pages 5231-5243.
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Susan Beatty Woodruff & Max Wolfsberg. (1978) Calculation of one-electron properties from SCF Xα SW functions for H2O. Chemical Physics Letters 56:1, pages 125-129.
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E. J. Baerends & P. Ros. (2009) Evaluation of the LCAO Hartree-Fock-Slater method: Applications to transition-metal complexes. International Journal of Quantum Chemistry 14:S12, pages 169-190.
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J.E. Bloor, R.E. Sherrod & R.A. Paysen. (1978) Overlapping spheres multiple scattering Xα calculations of the ionization potentials and electron affinities of nitrogen oxides. Chemical Physics Letters 54:2, pages 309-313.
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E.A. Colbourn, J.M. Dyke, N.K. Fayad & A. Morris. (1978) The He(I) photoelectron spectra of BrF and IF. Journal of Electron Spectroscopy and Related Phenomena 14:6, pages 443-452.
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Jacques Weber & Hans Bill. (1977) Jahn-Teller distortion and electronic structure of the O− center in CaF2: an MS Xα study. Chemical Physics Letters 52:3, pages 562-566.
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R. P. Messmer & D. R. Salahub. (1977) Chemisorption of oxygen atoms on aluminum (100): A molecular-orbital cluster study. Physical Review B 16:8, pages 3415-3427.
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Tom Ziegler & Arvi Rauk. (1977) On the calculation of bonding energies by the Hartree Fock Slater method. Theoretica Chimica Acta 46:1, pages 1-10.
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Marcy E. Rosenkrantz & Daniel D. Konowalow. (2004) The MT X α R method. The determination and use of “molecular” α values in molecular multiple scattering X α calculations . International Journal of Quantum Chemistry 12:4, pages 707-719.
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Daniel D. Konowalow & Marcy E. Rosenkrantz. (1977) The MTXαR method: Applications to the ground state Na2 and NaLi molecules. Chemical Physics Letters 49:1, pages 54-58.
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H. L. Yu. (1977) Cluster calculation of carbon monoxide on a Cu surface using the self-consistent-field- -scattered-wave method . Physical Review B 15:8, pages 3609-3616.
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J.B. Danese. (1977) Non-muffin-tin MS Xα total energies for H2, C2, N2 and CO. Chemical Physics Letters 45:1, pages 150-154.
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Jacques Weber & Michel Geoffroy. (1977) An MS X? study of the potential energy surface and electronic structure of the PF4 radical. Theoretica Chimica Acta 43:4, pages 299-306.
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Notker Rösch. 1977. Electrons in Finite and Infinite Structures. Electrons in Finite and Infinite Structures 1 143 .
Susan Beatty Woodruff & Max Wolfsberg. (1976) Numerical calculation of one-electron properties from SCF– X α–SW wavefunctions for LiH  . The Journal of Chemical Physics 65:9, pages 3687-3697.
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W. Heijser, A.Th. Van Kessel & E.J. Baerends. (1976) Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules. Chemical Physics 16:4, pages 371-379.
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R. P. Messmer & D. R. Salahub. (2009) Recent applications of the SCF-Xα-SW method to some inorganic systems. International Journal of Quantum Chemistry 10:S10, pages 183-191.
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Keith H. Johnson. 1976. The New World of Quantum Chemistry. The New World of Quantum Chemistry 317 356 .

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