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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
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- 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
- Copyright and License Information
- Copyright 2022 held by the authors
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