Manifestation of descent symmetry phenomena in tetrahedral structure of M$_4^{2+}$ (M $=$ P, As, Sb) analogues
ALI REZA ILKHANI WILLIAN HERMOSO
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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.
ALI REZA ILKHANI1 2 WILLIAN HERMOSO3
Volume 43, 2020
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Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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