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First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

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Abstract

The electronic structures and nuclear quadrupole interactions (NQI) of the 19F* (I = 5/2) state of 19F nucleus in solid BF3 are studied using the first-principles Hartree–Fock–Roothaan procedure including many-body electron correlation effects. The calculated NQI parameters, 19F* quadrupole coupling constant (e 2qQ) and asymmetry parameter η, were found to be in satisfactory agreement with experiment for the solid state system, which gives confidence in the reliability of the calculated electronic structures in the solid and hence the factors found to influence the binding of the molecules in the solid. It was found that the intermolecular binding energy primarily arises from Van der Waals (VDW) interactions between the molecules resulting from intermolecular many-body effects, which counteract the repulsive interactions between the molecules arising from one-electron Hartree–Fock (HF) theory.

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Authors and Affiliations

  1. Department of Physics, State University of New York at Albany, Albany, NY, 12222, USA

    Dip N. Mahato, R. H. Pink, S. R. Badu & T. P. Das

  2. Department of Physics, University of Central Florida, Orlando, FL, 32816, USA

    Archana Dubey, H. P. Saha, Lee Chow & T. P. Das

  3. Condensed Matter Group, Department of Physics, Uppsala University, P.O. Box 530, SE-251 21, Uppsala, Sweden

    R. H. Scheicher

  4. Department of Chemistry, North-Eastern Hill University, Shillong, Meghalaya, 793022, India

    Mahendra K. Mahanti

  5. College of Nanoscale Science and Engineering, State University of New York at Albany, Albany, NY, 12222, USA

    M. B. Huang

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  1. Dip N. Mahato
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  2. R. H. Pink
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  3. S. R. Badu
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  4. R. H. Scheicher
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  5. Archana Dubey
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  6. H. P. Saha
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  7. Lee Chow
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  8. Mahendra K. Mahanti
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  9. M. B. Huang
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  10. T. P. Das
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Correspondence to T. P. Das.

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Mahato, D.N., Pink, R.H., Badu, S.R. et al. First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules. Hyperfine Interact 176, 15–20 (2007). https://doi.org/10.1007/s10751-008-9611-2

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