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Manifestation of descent symmetry phenomena in tetrahedral structure of M42+ (M = P, As, Sb) analogues

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Abstract

Manifestation of descent symmetry phenomena induced by pseudo Jahn–Teller interactions is reported for the P4 dicationic tetrahedral structure and its As4 and Sb4 analogues. The symmetry descent phenomena in the dicationic tetrahedral structure for the series is caused by the pseudo Jahn–Teller effect (PJTE) where the unstable (high Td symmetry) configuration distorts to the equilibrium geometry with a lower, C2 symmetry. State averaging six low-lying electronic states via CASSCF(8,8)/cc-pVTZ–(PP) computations determined the adiabatic potential energy surfaces along the distorting normal coordinate. The (E(I) + A1 + E(II)) ⊗ e for the M42+ (M = P, As, Sb) series has been formulated accordingly. Subsequently, the coupling constants were estimated by fitting energies obtained from the PJTE equations. Moreover, to understand how removing or adding electrons affects the PJTE in the M42+ series, electronic configurations were analysed for M4(0,2+,4+) analogues in which the M4(0,4+) are stable in their tetrahedral structure.

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Acknowledgements

The corresponding author wishes to appreciate the Yazd Branch, Islamic Azad University, for their financial support of this research. All calculations were enabled in part with support from Westgrid (www.westgrid.ca) and Compute/Calcul Canada (www.computecanada.ca).

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Authors and Affiliations

  1. Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran

    Ali Reza Ilkhani

  2. Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada

    Ali Reza Ilkhani

  3. Department of Chemistry, Institute of Environmental, Chemical and Pharmaceutical Sciences, Federal University of Sao Paulo, Sao Paulo, Brazil

    Willian Hermoso

Authors
  1. Ali Reza Ilkhani
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  2. Willian Hermoso
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Correspondence to Ali Reza Ilkhani.

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Ilkhani, A.R., Hermoso, W. Manifestation of descent symmetry phenomena in tetrahedral structure of M42+ (M = P, As, Sb) analogues. Bull Mater Sci 43, 293 (2020). https://doi.org/10.1007/s12034-020-02258-5

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