نتایج جستجو برای: pseudo jahn teller effect pjte
تعداد نتایج: 1689666 فیلتر نتایج به سال:
We consider some special reductions of generic Darboux-Crum dressing formulas and of their difference versions. As a matter of fact we obtain some new formulas for Darboux-Pöschl-Teller potentials, their difference deformations and the related eigenfunctions.
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. The analysis is based on the calculation and correspondingly group theory classification of the electronic ground state of the CuO6 −10 elonga...
The topology of the ground-state potential energy surface of M(CN)(6) with orbitally degenerate (2)T(2g) (M = Ti(III) (t(2g)(1)), Fe(III) and Mn(II) (both low-spin t(2g)(5))) and (3)T(1g) ground states (M = V(III) (t(2g)(2)), Mn(III) and Cr(II) (both low-spin t(2g)(4))) has been studied with linear and quadratic Jahn-Teller coupling models in the five-dimensional space of the epsilon(g) and tau...
The geometries of one-electron reduced/oxidized species ([TOP]/[VOP]) of vanadyl porphyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]− and [VOP] the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the π-orbital of porphyrin ring. Thus both [VOP]− and [VOP] can be consid...
This paper clearly defines the problem to be discussed: if the distortion from the tetrahedral to D2d is caused by Jahn Teller. The introduction explains the reason for the assumption of Jahn Teller distortion using solid rational. The introduction for the possibility that this effect could be due to other factors is also involved in the introduction along with some compelling rationale to argu...
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