Calculation and visualization of the vibronic eigenfunctions of Jahn-Teller active molecules

Sharma, Ketan

Permalink

https://hdl.handle.net/2142/104329 Copy

Description

Title

Calculation and visualization of the vibronic eigenfunctions of Jahn-Teller active molecules

Author(s)

Sharma, Ketan

Contributor(s)

• Stanton, John F.
• Miller, Terry A.

Issue Date

2019-06-17

Keyword(s)

Theory and computation

Date of Ingest

• 2019-07-15T22:16:41Z
• 2020-01-25T19:29:04Z

Abstract

Jahn Teller active molecules are a convenient tool for understanding various nonadiabatic effects due to a conical intersection in the potential energy surface (PES), whether its position is determined by symmetry or accidentally along a reaction path. Computing PES, including the nonadiabatic coupling parameters, helps us to interpret the vibronic spectra of these molecules. Vibronic eigenfunctions are calculable either by utilizing fit data obtained from these vibronic spectra or electronic structure methods. In this talk we discuss the application and efficacy of these eigenvectors for calculating rovibronic parameters that characterize eigenstates in Jahn-Teller active molecules. Methods have been developed to plot spin vibronic eigenfunctions for multimode calculations. These plots give us considerable insight and enhance our understanding by visualizing Jahn-Teller interactions, multimode effects, and potentially the dynamics around a conical intersection.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/104329

DOI

https://doi.org/10.15278/isms.2019.MK03

Copyright and License Information

Copyright 2019 Ketan Sharma

Owning Collections