Non-adiabatic Coupling In No@c60: Prediction Of A Renner-teller Like Effect For Spherically Encapsulated Diatomic Molecules

Hauser, Andreas W.

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https://hdl.handle.net/2142/116723 Copy

Description

Title

Non-adiabatic Coupling In No@c60: Prediction Of A Renner-teller Like Effect For Spherically Encapsulated Diatomic Molecules

Author(s)

Hauser, Andreas W.

Contributor(s)

Pototschnig, Johann V.

Issue Date

2022-06-22

Keyword(s)

Mini-symposium: Benchmarking in Spectroscopy

Abstract

\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.15]{endo.eps} \end{wrapfigure} \noindent The Renner-Teller effect describes the coupling of a symmetry-reducing molecular vibration with a two-fold degenerate electronic state. Its discovery goes back to work of Herzberg and Teller, who realized in 1933 that the potential energy surface of a triatomic, linear molecule splits into two as soon as the molecule is bent. In this work, we show that a very similar, yet unknown type of non-adiabatic coupling can even occur for diatomic (!) molecules. \\ \smallskip \noindent This seems absurd at first sight, but becomes possible as soon as the diatomic molecule ist embedded in a spherically symmetric confinement. In this case, its translational degrees of freedom become quantized and can couple to electronically degenerate states in a very similar fashion as predicted by Renner-Teller effect theory. To our knowledge, it is the first time that this novel type of non-adiabatic coupling has been investigated either in theory or experiment.[1] \\ \smallskip \noindent We demonstrate this effect for the experimentally accessible case of NO embedding in a C$_{60}$. Endofullerenes, in particular those carrying a radical molecule, are highly topical objects of ongoing research in molecular spectroscopy, reaction chemistry and carbon-based nanomaterial design. Also, suitable confinements in molecular traps for quantum information and quantum computing will produce a similar effect of nonadiabatic coupling as predicted by our study. \\ \smallskip [1] A.W. Hauser and J.V. Pototschnig, J .Phys. Chem. A, 2022, DOI:10.1021/acs.jpca.1c10970

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116723&&

DOI

https://doi.org/10.15278/isms.2022.WI01

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Copyright 2022 held by the authors

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