Jahn–Teller, pseudo Jahn–Teller, and Renner–Teller effects in systems with fractional charges

Gorinchoy, Natalia; Bălan, Iolanta; Берсукер, И. Б.

doi:10.1016/j.comptc.2011.08.013

Cited by 15 publications

(19 citation statements)

References 23 publications

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“…Our results demonstrate the efficiency of proposed earlier approach [19] in rationalization of the experimental and theoretical data on structural changes in molecular systems due to their interaction with another system. It is shown that bending of FCN and FNC molecules adsorbed on Si (100) surface can be explained as due to the Renner-Teller effect induced by the orbital charge transfers by adsorption.…”

Section: Discussionsupporting

confidence: 49%

“…The idea of the method [19] is that the influence of a small orbital charge transfers (OCT) q can be considered as a small perturbation to the integer-electron system. In the molecular orbital (MO) approximation the additional charge occupies the LUMO or frees the HOMO without changing significantly the MO wavefunction in the first order perturbation theory.…”

Section: Theoretical Model and Calculation Detailsmentioning

confidence: 99%

“…In the present paper, we employ the above approach [19] to explain the origin of bending of FCN and FNC molecules adsorbed on Si (100)-(2×1) surface as due to the Renner-Teller effect induced by the OCTs by adsorption.…”

mentioning

confidence: 99%

“…The theory involves orbital vibronic coupling constants and orbital force constants [20], and estimates the vibronic effects in the approximation of molecular orbital theory. Some applications of the theory to specific coordination compounds demonstrated that in all the cases distortions of coordinated molecules are due to the JTE, PJTE or RTE induced by the OCTs to and from molecular orbitals of coordinated ligands [19]. In [21] the adsorption of FCN and FNC molecules on Si (100)-(2×1) surface has been studied by DFT B3LYP method with the Si 9 H 12 cluster model.…”

mentioning

confidence: 99%

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Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Gorinchoy

2012

Annals of West University of Timisoara - Physics

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It is shown that the bending of FCN and FNC molecules adsorbed on Si (100) -(2 × 1) surface, is due to the Renner-Teller effect induced by the orbital charge transfers by adsorption. From ab initio calculations of free FCN and FNC and the molecules adsorbed on the model Si 9 H 12 cluster, the orbital charge transfers to and from the molecules were calculated, the vibronic coupling constants were estimated, and the curvature K of the adiabatic potentials for the bending coordinate of adsorbed molecules was evaluated. Calculations show that for both sideon adsorbed species, as well as for end-on adsorbed FNC molecule K<0 that leads to their bending. For the end-on adsorbed FCN K>0, and this molecule remains linear

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Section: Discussionsupporting

confidence: 49%

Section: Theoretical Model and Calculation Detailsmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Gorinchoy

2012

Annals of West University of Timisoara - Physics

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“…In the present paper, we apply a new approach to handle instabilities and structural changes in coordinated and adsorbed molecules [9] in order to reveal the origin of structural distortions of ketene molecule coordinated in two transition metal complexes, VCp 2 -H 2 C 2 O (I) and Pt(PPh 3 ) 2 -H 2 C 2 O (II). It is based on an approximate evaluation of the Jahn-Teller effect (JTE), pseudo JTE (PJTE), and Renner-Teller effect (RTE) induced by the orbital charge transfers (OCTs) in such systems.…”

Section: Introductionmentioning

confidence: 99%

Structural Distortions of Coordinated Ketene Molecule Induced by the Pseudo Jahn-Teller Effect

Gorinchoy¹

2016

ChemJMold

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Abstract. It is demonstrated that the only reason of structural distortions of ketene molecule coordinated in the complexes VCp 2 -H 2 C 2 O (I) and Pt(PPh 3 ) 2 -H 2 C 2 O (II) is the pseudo Jahn-Teller effect (PJTE) induced by the orbital charge transfers (OCTs) by coordination. It is shown that the η 2 -(C-O) coordination and the in-plane b 2 -type distortion of ketene in the complex (I) is due to the PJTE induced by the back donation to its LUMO 3b 2 (π CO *). The η 2 -(C-C) coordination mode, as well as the out-of-plane b 1 -type distortion of the molecule in the complex (II) is caused by two OSTs: from the HOMO 2b 1 (π CC ) to the metal, and from the d xy -atomic orbital (AO) of the atom of Pt to the vacant 3b 1 (π CC *) molecular orbital (MO) of ketene, thus being the result of the diorbital Pt-ketene interaction. The necessary parameters of the PJTE were estimated by considering the excited states of free ketene molecule, and the values of the OSTs were obtained from the electronic structure calculations of the complexes.

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The Jahn-Teller effects

Берсукер¹

2024

Encyclopedia of Condensed Matter Physics

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Jahn–Teller, pseudo Jahn–Teller, and Renner–Teller effects in systems with fractional charges

Cited by 15 publications

References 23 publications

Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Structural Distortions of Coordinated Ketene Molecule Induced by the Pseudo Jahn-Teller Effect

The Jahn-Teller effects

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