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

Ilkhani, Ali Reza; Hermoso, Willian

doi:10.1007/s12034-020-02258-5

Cited by 2 publications

(1 citation statement)

References 48 publications

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“…But, the plot of Si2I4 + and Ge2X4 + ( X=Cl, Br, and I) indicate a negative curvature of the first-excited B1u electronic state and of the second-excited B1u electronic state has a positive curvature. Based on the top subjects, PJT effect and so information of plots, can estimate that the first and second excited states of B1u for Si2Cl4 + and Si2Br4 + give an insignificant contribution to the curvature of the B3u ground state, therefore it can be assumed that the vibronic interaction of the ground state with third excited state causes instability of the planar configurations [43,49]. According to the PJT effect, the ground state of these two ion molecules is coupled to the third-excited electronic state B1u.…”

Section: Instability Of High-symmetry Configurations and Pjt Effectmentioning

confidence: 99%

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

Preprint

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The Pseudo Jahn- Teller effect is a significant tool for evaluating molecular distortion and symmetry breaking. The PJT effect associated with NBO analysis can be a powerful method for studying the structural properties variations arising from D2h → C2h distortions. Ab initio calculations have shown that C2h non- planar structures are more stable than planar structures with D2h symmetry. The \(({B}_{3u}+{B}_{1u})⨂{b}_{2g}\) PJTE problem of M2X4+ compounds is a result of the coupling between the ground B3u state and the exited B1u state in the Qb2g direction causes. Also, the difference in M and X atoms can affect the PJT instability of compounds. The findings of this work showed that the energy gap between the ground and excited states that have D2h symmetry decreases from M2Cl4+ to M2I4+ and increases from Si2X4+ to Ge2X4+. In fact, there is a significant relationship between instability of high-symmetry configurations, geometric parameters, electron delocalization, chemical hardness, electronegativity, and PJT stabilization energies. These results may serve to evaluate the distortion of similar systems.

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Section: Instability Of High-symmetry Configurations and Pjt Effectmentioning

confidence: 99%

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

Preprint

View full text Add to dashboard Cite

show abstract

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

J Mol Model

View full text Add to dashboard Cite

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

Cited by 2 publications

References 48 publications

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

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