Extension Of An Atomic-ions-in-molecule Electronic Structure Model From Calcium Monoxide To Scandium Monoxide

Field, Robert W.

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https://hdl.handle.net/2142/116620 Copy

Description

Title

Extension Of An Atomic-ions-in-molecule Electronic Structure Model From Calcium Monoxide To Scandium Monoxide

Author(s)

Field, Robert W.

Contributor(s)

Nakhate, Sanjay G.

Issue Date

2022-06-22

Keyword(s)

Electronic structure, potential energy surfaces

Abstract

The electronic spectrum of CaO is so complicated that it had been dismissed as uninterpretable random fragments from a polyatomic molecule. An atomic-ions-in-molecule model, which employs foundational concepts from Inorganic Chemistry, provides the “why” as well as the “what.” There are two oxidation states, Ca$^{2+}$O$^{2-}$ and Ca$^{+}$O$^{-}$, the latter manifest in O$^{-}$ 2p$\pi$-hole ($\pi$$^{-1}$) and 2p$\sigma$-hole ($\sigma$$^{-1}$) “hard/soft” forms. These three families of electronic structure states are co-present in the low-energy region, and their large differences in molecular structure (R$_{e}$ and $\omega$$_{e}$) result in a dense web of perturbations. But all is now understood. Going from CaO to ScO, the addition of a single valence electron awakens the sleeping giant of complexity, bellowing “you ain’t seen nothin’ yet.” The number of low-lying electronic states in each of the three families increases significantly. Can an atomic-ions-in-molecule model guide the interpretation of the ScO spectrum? New Laser Induced Fluorescence (LIF), Dispersed LIF, and lifetime-gated LIF spectra offer insights into the electronic structure of ScO. These spectra sample the ScO A$^{2}$$\Pi$, C$^{2}$$\Pi$ and D$^{2}$$\Sigma$$^{+}$ states over a wide range of vibrational levels. Of special importance is the A(v=6)$~$C(v=16) perturbation and two previously unobserved, closely-spaced, long-lived, $\Omega$=1/2 states that lie near, and are probably made visible by their interaction with the C$^{2}$${\Pi}$$_{1/2}$(v=6) and A$^{2}$${\Pi}$$_{3/2}$(v=16) states.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116620&&

DOI

https://doi.org/10.15278/isms.2022.WC02

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Copyright 2022 held by the authors

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