A QUIRKY LITTLE FELLOW: Be₃ AND ITS ANION STUDIED BY PHOTOELECTRON SPECTROSCOPY

Jaffe, Noah B

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https://hdl.handle.net/2142/122443 Copy

Description

Title

A QUIRKY LITTLE FELLOW: Be₃ AND ITS ANION STUDIED BY PHOTOELECTRON SPECTROSCOPY

Author(s)

Jaffe, Noah B

Contributor(s)

• Heaven, Michael
• Stanton, John F.

Issue Date

2023-06-20

Keyword(s)

Small molecules

Abstract

Pure beryllium clusters have been the subject of a number of theoretical studies, but experimental validation for these studies has been lacking due to experimental hazards. The beryllium trimer has been predicted to be a closed shell D₃h neutral molecule, but limited computational studies have been carried out on the anion. In this study, we present the first experimental data for the beryllium trimer and its anion. These data provide information on two transitions from the anion to the neutral, namely the Be₃⁻X²A₂"→Be₃X¹A₁' and Be₃⁻1²A₁'→Be₃X¹A₁' transitions. Ab initio electronic structure calculations have been validated against the experimental data, confirming the D₃h geometry of the neutral and anion ground states. Electronic transition energies computed at the EOM-CCSDT level of theory agree well with experimental results, showing little excited vibrational activity, in contrast to Franck-Condon simulations.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122443

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