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Investigation of electric-field-gradient-induced birefringence in H2 and D2

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An Erratum to this article was published on 30 March 2007

Abstract

An ab initio computational investigation of the electric–field–gradient–induced birefringence in H2 and D2 is presented. The quadrupole moment and all linear and non-linear optical properties contributing to the induced anisotropy of the refractive index are computed by means of Coupled Cluster Singles and Doubles response theory. The latter leads for these systems to Full Configuration Interaction results. Vibrational averaging, centrifugal distortion due to rotation, isotope effects and differences between ortho and para species are also considered.

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Authors and Affiliations

  1. Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK

    A. D. Buckingham

  2. Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via Licio Giorgieri 1, I-34127, Trieste, Italy

    Sonia Coriani

  3. Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via G. Moruzzi 1, I-56124, Pisa, Italy

    Antonio Rizzo

Authors
  1. A. D. Buckingham
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  2. Sonia Coriani
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  3. Antonio Rizzo
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Corresponding author

Correspondence to A. D. Buckingham.

Additional information

An erratum to this article is available at http://dx.doi.org/10.1007/s00214-007-0278-6.

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Buckingham, A.D., Coriani, S. & Rizzo, A. Investigation of electric-field-gradient-induced birefringence in H2 and D2 . Theor Chem Account 117, 969–977 (2007). https://doi.org/10.1007/s00214-006-0217-y

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  • DOI: https://doi.org/10.1007/s00214-006-0217-y

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