• WILLIAN HERMOSO

      Articles written in Bulletin of Materials Science

    • Manifestation of descent symmetry phenomena in tetrahedral structure of M$_4^{2+}$ (M $=$ P, As, Sb) analogues

      ALI REZA ILKHANI WILLIAN HERMOSO

      More Details Abstract Fulltext PDF

      Manifestation of descent symmetry phenomena induced by pseudo Jahn–Teller interactions is reported for the P$_4$ dicationic tetrahedral structure and its As$_4$ and Sb$_4$ 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 T$_{\rm d}$ symmetry) configuration distorts to the equilibrium geometry with a lower, C$_2$ 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$_{\rm (I)}$ $+$ A$_1$ $+$ E$_{\rm (II)}$) $\otimes$ $e$ for the M$_4^{2+}$ (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 M$_4^{2+}$ series, electronic configurations were analysed for M$_4^{(0,2+,4+)}$ analogues in which the M$_4^{(0,4+)}$ are stable in their tetrahedral structure.

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