Erratum: Vibronic Coupling. VI. Vibronic Borrowing in Cyclic Polyenes and Porphyrin

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

A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated usin...

Vibronic coupling in molecules and in solids.

We utilize the experience gained in our previous studies on the "chemistry of vibronic coupling" in simple homonuclear and heteronuclear molecules to begin assembling theoretical guidelines for the construction of potentially superconducting solids exhibiting large electron-phonon coupling. For this purpose we analyze similarities between vibronic coupling in isolated molecules and in extended ...

Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants Across the Periodic Table

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

Vibronic coupling constants of Jahn-Teller molecules, benzene radical cation and anion, are computed as matrix elements of the electronic part of the vibronic coupling operator using the electronic wave functions calculated by generalized restricted Hartree-Fock and state-averaged complete active space self-consistent-field methods. The calculated vibronic coupling constants for benzene cation ...

Spin-orbit coupling and the Jahn-Teller effect: vibronic and spin-vibronic angular momenta

The concept of symmetry and its breaking holds a special and important place in the physical sciences. One of the best known examples of such symmetry breaking is the Jahn-Teller effect. In their original paper, Jahn and Teller demonstrated(Jahn & Teller 1937) that a symmetry-dictated electronic degeneracy will always be raised by a non-totally symmetric distortion linear in nuclear coordinates...