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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 54, 1985 - Issue 5
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Original Articles

Core electron binding energies and auger electron energies of solvated clusters

A computational study

Mats Arbman Institute of Physics, University of Uppsala, Box 530, S-751 21, Uppsala, Sweden
,
Hans Siegbahn Institute of Physics, University of Uppsala, Box 530, S-751 21, Uppsala, Sweden
,
Lars Pettersson Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-113 46, Stockholm, Sweden
&
Per Siegbahn Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-113 46, Stockholm, Sweden
Pages 1149-1160 | Received 21 Nov 1984, Accepted 03 Dec 1984, Published online: 23 Aug 2006

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Kersti Hermansson, Jan Lindgren & Hans Ågren. (1986) Theoretical studies of I.R. intensities in Zn2+OH2 and Mg2+OH2 . Molecular Physics 57:4, pages 857-863.
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Articles from other publishers (31)

Pengju Wang, Ruili Shi, Yan Su, Lingli Tang, Xiaoming Huang & Jijun Zhao. (2019) Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction. Frontiers in Chemistry 7.
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Jean Jules Fifen & Noam Agmon. (2016) Structure and Spectroscopy of Hydrated Sodium Ions at Different Temperatures and the Cluster Stability Rules. Journal of Chemical Theory and Computation 12:4, pages 1656-1673.
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Y. Indra Neela, A. Subha Mahadevi & G. Narahari Sastry. (2012) First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination. Structural Chemistry 24:1, pages 67-79.
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Johannes Niskanen, N. Arul Murugan, Zilvinas Rinkevicius, Olav Vahtras, Cui Li, Susanna Monti, Vincenzo Carravetta & Hans Ågren. (2013) Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution. Phys. Chem. Chem. Phys. 15:1, pages 244-254.
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Vincenzo Carravetta & Hans Ågren. 2011. Computational Strategies for Spectroscopy. Computational Strategies for Spectroscopy 137 205 .
Nikolai V. Kryzhevoi & Lorenz S. Cederbaum. (2009) Core ionization of Na+ microsolvated in water and ammonia. The Journal of Chemical Physics 130:8.
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Nishina Memorial FoundationKai Siegbahn. 2008. Nishina Memorial Lectures. Nishina Memorial Lectures 137 228 .
Maciej Kołaski, Han Myoung Lee, Young Cheol Choi, Kwang S. Kim, P. Tarakeshwar, Dorothy J. Miller & James M. Lisy. (2007) Structures, energetics, and spectra of aqua-cesium (I) complexes: An ab initio and experimental study . The Journal of Chemical Physics 126:7.
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Charles W. Bock, George D. Markham, Amy K. Katz & Jenny P. Glusker. (2006) The Arrangement of First- and Second-shell Water Molecules Around Metal Ions: Effects of Charge and Size. Theoretical Chemistry Accounts 115:2-3, pages 100-112.
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Vassiliki-Alexandra Glezakou, Yongsheng Chen, John L. Fulton, Gregory K. Schenter & Liem X. Dang. (2005) Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium. Theoretical Chemistry Accounts 115:2-3, pages 86-99.
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G. Öhrwall, R. F. Fink, M. Tchaplyguine, L. Ojamäe, M. Lundwall, R. R. T. Marinho, A. Naves de Brito, S. L. Sorensen, M. Gisselbrecht, R. Feifel, T. Rander, A. Lindblad, J. Schulz, L. J. Sæthre, N. Mårtensson, S. Svensson & O. Björneholm. (2005) The electronic structure of free water clusters probed by Auger electron spectroscopy. The Journal of Chemical Physics 123:5.
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Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, Zhen Gong & Jian-Yi Ma. (2005) Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. Journal of Computational Chemistry 26:4, pages 399-409.
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Jungwon Park, Maciej Kołaski, Han Myoung Lee & Kwang S. Kim. (2004) Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: Ab Initio study . The Journal of Chemical Physics 121:7, pages 3108-3116.
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G. Naresh Patwari & James M. Lisy. (2003) Mimicking the solvation of aqueous Na+ in the gas phase. The Journal of Chemical Physics 118:19, pages 8555-8558.
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Han Myoung Lee, Jongseob Kim, Sik Lee, Byung Jin Mhin & Kwang S. Kim. (1999) Aqua–potassium(I) complexes: Ab initio study . The Journal of Chemical Physics 111:9, pages 3995-4004.
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Jongseob Kim, Sik Lee, Seung Joo Cho, Byung Jin Mhin & Kwang S. Kim. (1995) Structures, energetics, and spectra of aqua-sodium(I): Thermodynamic effects and nonadditive interactions. The Journal of Chemical Physics 102:2, pages 839-849.
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J. Zeng, N. S. Hush & J. R. Reimers. (1993) Solvent effects on molecular spectra. III. Absorption to and emission from the lowest singlet ( n ,π*) state of dilute pyrimidine in water . The Journal of Chemical Physics 99:3, pages 1508-1521.
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J. Zeng, J.S. Craw, N.S. Hush & J.R. Reimers. (1993) Medium effects on molecular and ionic electronic spectra. Application to the lowest 1(n, π*) state of dilute pyridine in water. Chemical Physics Letters 206:1-4, pages 323-328.
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F.J.Olivares del Valle & M.A. Aguilar. (1993) Solute-solvent interactions. Journal of Molecular Structure: THEOCHEM 280:1, pages 25-47.
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F. J. Olivares del Valle & M.A. Aguilar. (2004) Correlation and solvation effects. IV. A systematic analysis of the influence of cavity size and shape on solvation properties in the polarizable continuum model with electron correlation. Journal of Computational Chemistry 13:2, pages 115-134.
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M. Arbman, R. Moberg, S. Holmberg, U. I. Wahlgren & H. O. G. Siegbahn. (2004) On the relation between core electron binding energies of ions in solution and their solvation energies. International Journal of Quantum Chemistry 41:4, pages 637-651.
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S Kunts & H Ågren. (1992) Model Calculations of Auger Energy Shifts in Liquid Water and Ice. Physica Scripta T41, pages 95-103.
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Charles W. BauschlicherJr.Jr., Stephen R. Langhoff, Harry Partridge, Julia E. Rice & Andrew Komornicki. (1991) A theoretical study of Na(H2O)+ n ( n =1–4) . The Journal of Chemical Physics 95:7, pages 5142-5148.
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Hans Ågren & Kurt V. Mikkelsen. (1991) Theory of solvent effects on electronic spectra. Journal of Molecular Structure: THEOCHEM 234, pages 425-467.
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Hans ÅGren. (2004) Interaction between theory and experiment in molecular core electron spectroscopies. International Journal of Quantum Chemistry 39:3, pages 455-486.
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Carmen Medina-Llanos, Hans Ågren, Kurt V. Mikkelsen & Hans Jo/rgen Aa. Jensen. (1989) Self-consistent reaction field calculations of photoelectron binding energies for solvated molecules. The Journal of Chemical Physics 90:11, pages 6422-6435.
Crossref
R. E. Cachau, H. O. Villar & E. A. Castro. (1989) Theoretical study of the calcium dication hydrates. Theoretica Chimica Acta 75:4, pages 299-306.
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Carmen Medina-Llanos & Hans Ågren. (1988) Statistical simulations of photoelectron spectral functions for aqueous solutions. Physical Review B 38:16, pages 11785-11792.
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Hans Ågren, Carmen Median Llanos & Kurt V. Mikkelsen. (1987) A self-consistent reaction field approach to liquid photoionization. Chemical Physics 115:1, pages 43-55.
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Margareta R.A. Blomberg, Ulf B. Brandemark & Per E.M. Siegbahn. (1986) The binding in neutral transition metal-water complexes. Chemical Physics Letters 126:3-4, pages 317-324.
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M. Lundholm, H. Siegbahn, S. Holmberg & M. Arbman. (1986) Core electron spectroscopy of water solutions. Journal of Electron Spectroscopy and Related Phenomena 40:2, pages 163-180.
Crossref

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