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Manifestation of descent symmetry phenomena in tetrahedral structure of M$_4^{2+}$ (M $=$ P, As, Sb) analogues
ALI REZA ILKHANI WILLIAN HERMOSO
Volume 43 Published: 12 November 2020 Article ID 0293
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Fulltext
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Permanent link:
https://www.ias.ac.in/article/fulltext/boms/043/0293 -
Keywords
Symmetry descent phenomena ;pseudo Jahn–Teller effect ;Ab initio calculations ;ground-excited states interactions. -
Abstract
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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Author Affiliations
ALI REZA ILKHANI1 2 WILLIAN HERMOSO3
- Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran
- Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada
- Department of Chemistry, Institute of Environmental, Chemical and Pharmaceutical Sciences, Federal University of Sao Paulo, Sao Paulo, Brazil
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Dates
- Published
- 12 November 2020
- Manuscript received
- 13 April 2020
- Accepted
- 22 June 2020
- Final version published online
- 12 November 2020
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Bulletin of Materials Science
Volume 44, 2021
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