The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry

Берсукер, И. Б.

doi:10.1007/978-1-4613-2653-3

Cited by 423 publications

(398 citation statements)

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“…Originally, this way allows for the coupling between the electronic subsystem and vibrational modes of a molecule, viz., vibronic interactions or pseudo-Jahn-Teller effect. 41 The conventional quantum-chemical scheme allows to consider the vibronic interactions qualitatively in terms of the Hartree-Fock instability prin~iple.~' Our forthcoming papers deal with the role of the Hartree-Fock instability concept in studying the effect of the counterion + water surroundings on the mononucleotide electronic subsystem. Discussed below are our considerations with regard to the nonlinear correlation between two sets of atomic charges for the deoxyribose fragment.…”

Section: Charges Obtained Using X-ray Data and Those Calculated By Cnmentioning

confidence: 99%

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Starikov¹,

Pedash

1990

Biopolymers

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The electron density distribution in deoxycytidine-5'-monophosphate (5'-dCMP) molecule and dianion has been studied by the method of CNDO/2. The comparison between the results of calculation for the neutral molecule and the data obtained by Pearlman and Kim shows that there is a linear correlation between the atomic charges calculated using quantum chemistry and those derived from X-ray results. However, partial charges for the deoxyribose fragment are correlated in a nonlinear manner. The influence of the protons added to the cytosine and phosphate residues on the atomic charges and bond orders of deoxy-cytidine-5'-monophosphate has been analyzed here. The conclusion has been drawn that the semiempirical quantum-chemical CNDO/2 technique is applicable to the mononucleotide studies.

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Section: Charges Obtained Using X-ray Data and Those Calculated By Cnmentioning

confidence: 99%

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Starikov¹,

Pedash

1990

Biopolymers

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“…For introducing the rate k 12 = τ −1 12 , it will be feasible to consider a two-site Hamiltonian describing the physics of a phonon-coupled electron transfer between two orbitals [23]:…”

Section: Axial Hamiltonianmentioning

confidence: 99%

Polarons in axial transport in single-layer high-Tc superconductors

Andreev¹,

Tsintsarska

Dimitrova-Ivanovich

et al. 2004

Open Physics

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The temperature T dependencies ρ(T ) of normal state electric resistivities ρ c (axial) and ρ ab (in plane) of single-layer high-T c superconductors show common trends: As T is raised, the resistivity first drops steeply before it starts rising ∝ T above an apparent semiconductor-to-metal crossover T cross . To analyze ρ(T ) we plott T /ρ against T at various dopings x for both ρ c and ρ ab . T/ρ is inversely proportional to the traversal time across a potential barrier as an ionic particle drifts in an electric field. We find T/ρ in good agreement with the T dependence of the quantum rate of migrating particles: As T is raised, a zero-point rate at the lowest T is extended to a nearly flat plateau before a thermally activated branch sets in. We also find evidence for the admixture of 1-& 2-phonon absorptions below the Arrhenius range. These features shape the semiconductorlike branch below T cross . Above T cross a metallic-like branch sets in, its ∝ T character deriving from the field coupling of the migrating particle. Our analysis suggests that metal physics may not suffice if ionic features play a role in transport. We attribute our conclusions to the drift of strong-coupling polarons along Cu-O bonds. These "bond polarons" originate from carrier scattering by double-well potentials associated with the bonds. A bond polaron dissociates to a free hole as it passes onto a neighboring O-O link.

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“…2). The JahnTeller stabilization energies, E,,(Tg' 0 EJ, are defined by [13] where K(Eg) and K(T,,) are, respectively, the elastic constants of the E, and T,, modes in the AnXt-complexes. These constants were taken from the data evaluated in [12].…”

Section: Calculations Of the Vibronic Coupling Constants And Jahn-telmentioning

confidence: 99%

Semiempirical Crystal Field Calculations for f^N‐Systems. II. Crystal Field Effects in Hexahalogenide PaX, UX, and UCl Complexes and in UCl₄ Crystal

Mironov

Rosov

1992

Physica Status Solidi (b)

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On the basis of a many-electron semiempirical method developed in the previous paper a program for practical crystal field energy calculations for fN-systems is written and applied to octahedral Paxi -, UX;, and UCli-complexes, and the UCI, crystal. The results obtained are in very good agreement with the experimental data on crystal field levels in these compounds. The vibronic coupling constants are also calculated for the series of Paxi-and UX; complexes in the frame of this method.Ha OCHOBe MHOT03JIeKTpOHHOTO IIOJIy3MIIMpMYeCKOrO MeTOAa, pa3pa60TaHHOrO B HaIIIe6 IIpeflblfly We6 pa6o~e, HaIIHCaHa IIpOrpaMMa AJIR npaKTHLleCKHX pdCYeTOB YpOBHefi 3HeprHH KpHCTanJIHqeCKOTO IIOJIR AJIX fN-KOH@HrypaUMfi M EICIIOJIb30BaHa AJIR paCWTOB AnR OKTa3APAYeCKHX reKCaraJIOreHHAHbIX KOMIIJICKCOB Pax;-M ux; 5f' -KOMnJIeKCOB, uC12-KOMIIJIeKCd €3 Ann KpHCTaJIna uc14. nOJIyWHHbIe pe3yJIbTaTbI BeCbMa XOpOUIO COrJIaCyIoTCR C 3KCIIePMMeHTaJIbHbIMH AaHHblM. npOBeneHb1 TaKXe paCYeTb1 KOHCTaHT BH6POHHOTO B3aUMOAefiCTBHR AJIX OKTa3APMYeCKMX 5f' -KOMIIneKCOB.

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The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry

Cited by 423 publications

References 0 publications

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Polarons in axial transport in single-layer high-Tc superconductors

Semiempirical Crystal Field Calculations for f^N‐Systems. II. Crystal Field Effects in Hexahalogenide PaX, UX, and UCl Complexes and in UCl₄ Crystal

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The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry

Cited by 423 publications

References 0 publications

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Theoretical analysis of deoxycytidine‐5′‐phosphate protonation

Polarons in axial transport in single-layer high-Tc superconductors

Semiempirical Crystal Field Calculations for fN‐Systems. II. Crystal Field Effects in Hexahalogenide PaX, UX, and UCl Complexes and in UCl4 Crystal

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Semiempirical Crystal Field Calculations for f^N‐Systems. II. Crystal Field Effects in Hexahalogenide PaX, UX, and UCl Complexes and in UCl₄ Crystal