Analysis of pseudo-Jahn-Teller effect in metal alkoxides

Sharma, Ketan

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https://hdl.handle.net/2142/104298 Copy

Description

Title

Analysis of pseudo-Jahn-Teller effect in metal alkoxides

Author(s)

Sharma, Ketan

Contributor(s)

• Liu, Jinjun
• Paul, Anam C.
• Miller, Terry A.

Issue Date

2019-06-21

Keyword(s)

Comparing theory and experiment

Abstract

The proposed possibility of laser cooling of alkaline earth monoalkyl (MR) and monoalkoxide (MOR) free radicals, e.g. CaCH$_3$ and CaOCH$_3$, has generated significant experimental interest in the spectroscopic analysis of these open-shell molecules with orbitally degenerate or nearly degenerate low-lying electronic states. The analysis of laser induced fluorescence (LIF) and dispersed fluorescence (DF) spectra of such molecules requires an in-depth analysis of couplings between close lying electronic states. The Jahn-Teller and psuedo-Jahn-Teller effect plays an important role in the spectra of these molecules. The molecular interaction picture is even more complex due to the presence of spin-orbit couplings between electronic states. In this talk we present our methodology for treating psuedo Jahn-Teller couplings for calcium methoxide (CaOCH$_3$), calcium ethoxide (CaOC$_2$H$_5$) and calcium iso-propoxide (iso-CaOC$_3$H$_7$). A combination of EOM-CCSD and multi-mode Spin-Vibronic calculations have been employed to calculate transition frequencies and intensities for the excitation and emission spectra of these molecules. These calculations are used to understand the LIF and DF spectra, and to predict the feasibility of laser cooling of these molecules.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104298

DOI

https://doi.org/10.15278/isms.2019.FF06

Copyright and License Information

Copyright 2019 Ketan Sharma

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