Vibronic interactions in molecules and crystals

  title={Vibronic interactions in molecules and crystals},
  author={Isaac B. Bersuker and Victor Z. Polinger},
Vibronic interaction effects constitute a new field of investigation in the physics and chemistry of molecules and crystals that combines all the phenomena and laws originating from the mixing of different electronic states by nuclear displacements. This field is based on a new concept which goes beyond the separate descriptions of electronic and nuclear motions in the adiabatic approximation. Publications on this topic often appear under the title of the lahn-Thller effect, although the area… 

Recent development of the vibronic theory of ferroelectricity

The vibronic origin of ferroelectricity and structural phase transitions first suggested three decades ago, has been given recently new theoretical foundation and strong experimental evidence. It has

Effect of vibronic interactions on molecular structures determined by gas electron diffraction

This paper reviews advances of modern gas electron diffraction (GED) method combined with high-resolution spectroscopy and quantum-chemical calculations in studies of the impact of vibronic

Reformulation of the Concept of Jahn-Teller Vibronic Coupling Effects in Theoretical Chemistry

Per-Olov Lowdin understood the role and place of vibronic coupling effects in theoretical chemistry at early stages of development of this trend. We met first in 1976, and he invited me to prepare a

Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations.

Ultrafast internal conversion processes within the electronic manifolds in question demonstrate the strength of the nonadiabatic coupling effects and complement the analogous findings for the electronic spectra.

Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

The multistate vibronic dynamics in the X 2E1g-Ẽ 2B2u electronic states of the benzene radical cation is investigated theoretically by an ab initio quantum-dynamical approach. The vibronic coupling

Vibronic coupling in cyclopentadienyl radical: a method for calculation of vibronic coupling constant and vibronic coupling density analysis.

A concept of vibronic coupling density is proposed in order to explain the order of magnitude of the coupling constant from view of the electronic and vibrational structures.

Structure and dynamics of electronically excited molecular systems

  • S. Mahapatra
  • Chemistry, Physics
    WIREs Computational Molecular Science
  • 2021
Structure and dynamics of electronic excited states of molecular systems is of contemporary interest to understand a rich variety of processes ranging from molecular spectroscopy to reaction


Abstract A review of recent achievements in the application of the theory of vibronic coupling to stereochemical problems of transition metal compounds is given. After the formulation of the concept

Vibronic coupling in benzene cation and anion: vibronic coupling and frontier electron density in Jahn-Teller molecules.

The results indicate that the vibronic coupling depends not only on the direction of the nuclear displacement but also on the frontier electron density.

Electric Field Control of Spin States in Trigonal Two-Electron Quantum Dot Arrays and Mixed-Valence Molecules: II. Vibronic Problem

In this article, the vibronic model for an electric field switchable mixed-valence trimer containing two delocalized electrons or holes is proposed and examined. The role of the vibronic coupling on