English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve T and E states, and t and e vibrations. These states feature both Jahn-Teller (JT) and pseudo-Jahn-Teller (pJT) effects, and the vibrations are the most JT and pJT active. We first derive the formulas for 92 problems of T and T d symmetries involving up to two vibrational modes. The formulas can be easily generalized to problems of T h , O, and O h symmetries, as well as problems involving more than two vibrational modes. They can also be adapted to describe spin-orbit vibronic Hamiltonians of tetrahedral p-type problems. Overall, this work makes crucial preparations for future studies on vibronic coupling problems of tetrahedral and octahedral systems. Most importantly, a new, simple, modularized approach to construct vibronic Hamiltonians for a set of related problems, instead of particular problems one by one, is presented.

journal of chemical theory and computation

General Formalism of Vibronic Hamiltonians for Tetrahedral and Octahedral Systems: Problems That Involve T, E States and t, e Vibrations