Simple accurate coupled cluster results for the linear E‹e pseudo-Jahn–Teller effect
نویسندگان
چکیده
Using the coupled cluster method ~CCM!, we present a simple accurate calculation for the energies of the groundand first excited states of the linear E ^ e Jahn–Teller and pseudo-Jahn–Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations. © 2000 American Institute of Physics. @S0021-9606~00!30409-3#
منابع مشابه
A Computational Study to Find the Vibrational Modes Connected with Specific Molecular Structures of Calculated Compound
The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...
متن کاملmodes dynamic Jahn - Teller systems at strong coupling
We find the exact semiclassical (strong coupling) zero-point energy shifts applicable to the e⊗ (n E) and t⊗ (n H) dynamic Jahn-Teller problems, for an arbitrary number n of discrete vibrational modes simultaneously coupled to one single electronic level. We also obtain an analytical formula for the frequency of the resulting normal modes, which has an attractive and apparently general Slater-K...
متن کاملJahn-Teller Coupling in the X̃ E Ground States of the CF3O and CF3S Radicals
The Jahn-Teller and spin-orbit coupling in the ground states of the CF3O and CF3S radicals have been investigated experimentally by dispersed fluorescence spectroscopy. These spectra are analyzed using a theoretical model that simultaneously includes spin-orbit coupling and multimode Jahn-Teller, both linear and quadratic. We find that in each of these radicals a moderate linear Jahn-Teller eff...
متن کاملDENSITY FUNCTIONAL ELECTRONIC SPECTRUM OF THE CuO6 −10 CLUSTER AND POSSIBLE LOCAL JAHN-TELLER DISTORTIONS IN THE La-Ba-Cu-O SUPERCONDUCTOR
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...
متن کاملFe b 19 97 Non magnetic molecular Jahn - Teller Mott insulators
Narrow-band conductors may turn insulating and magnetic as a consequence of strong electron-electron correlation. In molecular conductors, the concomitance of a strong Jahn-Teller coupling may give rise to the alternative possibility of a non-magnetic insulator, with or without a static cooperative Jahn-Teller distortion. In the latter case the insulator has Mott-like properties, with an intere...
متن کامل