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Title: Density functional theory of born couplings: Consequences for electron flow in Jahn-Teller molecules and superconductors

Abstract

The dynamics of Jahn-Teller systems has recently been discussed in terms of generalized electronic charge and current densities in nuclear-coordinate space. The introduction of the electronic phase as a function of both electronic and nuclear coordinates, in addition to the electronic density, was a crucial component of this formulation. Here, a density-based treatment of Born Couplings is derived from first-principles quantum mechanics beyond the Born-Oppenheimer approximation. Because of the degenerate electronic configuration of a Jahn-Teller molecule, there are an infinite number of waves in which the charge distribution can be oriented for the same energy, leading to a vanishing bond hardness for the molecular in the symmetric nuclear configuration. Further, the moving nuclear framework serves as the perturbation necessary to define the orientation of the charge density, leading to unhindered rotation of the charge cloud. This leads to the dynamical Jahn-Teller problem, namely, the Coupling of electronic and nuclear motions through the Born coupling terms. Applications to superconductivity theory are discussed. 69 refs., 3 figs.

Authors:
 [1]
  1. Universitaet Bonn (Germany)
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
494182
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 5; Other Information: PBD: 5 Dec 1995
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 40 CHEMISTRY; JAHN-TELLER EFFECT; BORN-OPPENHEIMER APPROXIMATION; SUPERCONDUCTORS; MOLECULES; FUNCTIONAL MODELS; ELECTRON DENSITY; CURRENT DENSITY

Citation Formats

Sukumar, N. Density functional theory of born couplings: Consequences for electron flow in Jahn-Teller molecules and superconductors. United States: N. p., 1995. Web. doi:10.1002/qua.560560502.
Sukumar, N. Density functional theory of born couplings: Consequences for electron flow in Jahn-Teller molecules and superconductors. United States. doi:10.1002/qua.560560502.
Sukumar, N. Tue . "Density functional theory of born couplings: Consequences for electron flow in Jahn-Teller molecules and superconductors". United States. doi:10.1002/qua.560560502.
@article{osti_494182,
title = {Density functional theory of born couplings: Consequences for electron flow in Jahn-Teller molecules and superconductors},
author = {Sukumar, N},
abstractNote = {The dynamics of Jahn-Teller systems has recently been discussed in terms of generalized electronic charge and current densities in nuclear-coordinate space. The introduction of the electronic phase as a function of both electronic and nuclear coordinates, in addition to the electronic density, was a crucial component of this formulation. Here, a density-based treatment of Born Couplings is derived from first-principles quantum mechanics beyond the Born-Oppenheimer approximation. Because of the degenerate electronic configuration of a Jahn-Teller molecule, there are an infinite number of waves in which the charge distribution can be oriented for the same energy, leading to a vanishing bond hardness for the molecular in the symmetric nuclear configuration. Further, the moving nuclear framework serves as the perturbation necessary to define the orientation of the charge density, leading to unhindered rotation of the charge cloud. This leads to the dynamical Jahn-Teller problem, namely, the Coupling of electronic and nuclear motions through the Born coupling terms. Applications to superconductivity theory are discussed. 69 refs., 3 figs.},
doi = {10.1002/qua.560560502},
journal = {International Journal of Quantum Chemistry},
number = 5,
volume = 56,
place = {United States},
year = {1995},
month = {12}
}