Title: THE RELATIVISTIC ENERGY-CONSISTENT AB INITIO PSEUDOPOTENTIAL APPROACH AND ITS APPLICATION TO LANTHANIDE AND ACTINIDE COMPOUNDS
Abstract: Recent Advances in Computational ChemistryRecent Advances in Relativistic Molecular Theory, pp. 1-35 (2004) No AccessTHE RELATIVISTIC ENERGY-CONSISTENT AB INITIO PSEUDOPOTENTIAL APPROACH AND ITS APPLICATION TO LANTHANIDE AND ACTINIDE COMPOUNDSMichael Dolg and Xiaoyan CaoMichael DolgInstitut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, D-50939 Köln, Germany and Xiaoyan CaoInstitut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, D-50939 Köln, Germanyhttps://doi.org/10.1142/9789812794901_0001Cited by:14 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The energy-consistent pseudopotential variant of the relativistic effective core potential method is briefly reviewed. The corresponding available valence model Hamiltonian parametrizations for lanthanide and actinide elements as well as related valence basis sets are discussed. Calibration studies for atoms and diatomic molecules assessing the reliability of the outlined approaches are summarized and selected examples for recent applications to problems of chemical interest are provided. Finally, future directions for the development of energy-consistent pseudopotentials for f-elements are mentioned. FiguresReferencesRelatedDetailsCited By 14Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ionsPayal Parmar, Kirk A. Peterson and Aurora E. Clark16 December 2014 | The Journal of Chemical Physics, Vol. 141, No. 23High-Valent Fluorides and Fluoro-OxidizersS. Riedel1 Jan 2013Relativistic Effects in Chemistry: More Common Than You ThoughtPekka Pyykkö5 May 2012 | Annual Review of Physical Chemistry, Vol. 63, No. 1Relativistic Pseudopotentials: Their Development and Scope of ApplicationsMichael Dolg and Xiaoyan Cao13 September 2011 | Chemical Reviews, Vol. 112, No. 1Effect of electron correlation on the Pa atom energy levels and electron couplingMichael K. Mrozik and Russell M. Pitzer10 February 2011 | Theoretical Chemistry Accounts, Vol. 129, No. 3-5Performance of dynamically weighted multiconfiguration self-consistent field and spin-orbit coupling calculations of diatomic molecules of Group 14 elementsTao Zeng, Dmitri G. Fedorov and Mariusz Klobukowski14 Jan 2011 | The Journal of Chemical Physics, Vol. 134, No. 2Model core potentials of p-block elements generated considering the Douglas–Kroll relativistic effects, suitable for accurate spin-orbit coupling calculationsTao Zeng, Dmitri G. Fedorov and Mariusz Klobukowski21 Sep 2010 | The Journal of Chemical Physics, Vol. 133, No. 11Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluoridesAnna Weigand, Xiaoyan Cao, Jun Yang and Michael Dolg26 May 2009 | Theoretical Chemistry Accounts, Vol. 126, No. 3-4Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded Carbene Cations LnCH 2+ (Ln=Sc, Y, LaâLu)BjörnâO. Roos and Pekka Pyykkö4 Jan 2010 | Chemistry - A European Journal, Vol. 16, No. 1Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U 4+ and U 5+Eric V. Beck, Scott R. Brozell, Jean-Philippe Blaudeau, Larry W. Burggraf and Russell M. Pitzer15 July 2009 | The Journal of Physical Chemistry A, Vol. 113, No. 45Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elementsAnna Moritz, Xiaoyan Cao and Michael Dolg13 June 2007 | Theoretical Chemistry Accounts, Vol. 118, No. 5-6Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electronsRodolphe Pollet, Carine Clavaguéra and Jean-Pierre Dognon28 Apr 2006 | The Journal of Chemical Physics, Vol. 124, No. 16Probing actinide electronic structure using fluorescence and multi-photon ionization spectroscopyMichael C. Heaven1 Jan 2006 | Physical Chemistry Chemical Physics, Vol. 8, No. 39PSEUDOPOTENTIAL STUDIES ON THE ELECTRONIC STRUCTURE OF LANTHANUM MONOHALIDES LaF, LaCl, LaBr, AND LaIXIAOYAN CAO () and MICHAEL DOLG ()21 November 2011 | Journal of Theoretical and Computational Chemistry, Vol. 04, No. spec01 Recent Advances in Relativistic Molecular TheoryMetrics History PDF download
Publication Year: 2004
Publication Date: 2004-01-01
Language: en
Type: book-chapter
Indexed In: ['crossref']
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Cited By Count: 19
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