Spin-orbit coupling in molecules

Reviews in Computational Chemistry

Volumn 17, Issue , 2001, Pages 99-204

  Marian, Christel M ^a  

^a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0035763054     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: 10.1002/0471224413.ch3     Document Type: Article

References (198)

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159. F. Rakowitz, M. Casarrubios, L. Seijo, and C. M. Marian, J. Chem. Phys., 108, 7980 (1998). Ab Initio Spin-Free-State-Shifted Spin-Orbit Configuration Interaction Calculations on Singly Ionized Iridium.
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169. C. M. Marian, J. Chem. Phys., 94, 5574 (1991). Theoretical Study of the Spectra of CuH and CuD.
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172. - States of CH and CD Calculated in a Hund's Case (a) Basis.
173. i) Levels of the CH Radical: An Ab Initio Treatment.
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179. 3nπ* States.
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181. J. Tatchen, C. M. Marian, M. Waletzke, and S. Grimme, to be published. A Quantum Chemical Study of Spin-Forbidden Transitions in Dithiosuccinimide.
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183. 2 and SO.
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191. 2.
192. + Predissociation Phenomena Induced by a Spin-Orbit Coupling Mechanism.
193. 2+ by Ab Initio MRD-CI Methods.
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197. Note Added in Proofs: For the evaluation of spin-orbit matrix elements, standard basis sets of at least double-zeta plus polarization quality should be employed. See, e.g., R. Klotz, C. M. Marian, S. D. Peyerimhoff, B. A. Hess, and R. J. Buenker, Chem. Phys., 76, 367 (1983).
198. +. A proper representation of the inner and outer nodes of the valence shell orbitals is essential. The representation of the inner core orbitals was found to be less critical. Scalar relativistic all-electron calculations require a modification of standard Gaussian basis set contractions. For elements H-Kr, scalar relativistic recontractions are available from http://www.emsl.pnl.gov:2080/forms/basisform.html. For the Douglas-Kroll recontracted basis sets, see: W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys., 114, 48 (2001). Parallel Douglas-Kroll Energy and Gradients in NWChem: Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.