Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

Ariyarathna, Isuru R.

doi:10.1039/d4cp00723a

Title: Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

Journal Article · 21 April 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/d4cp00723a · OSTI ID:2346106

^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me₂-1.1.1, and 3⁶Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3)₂ is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3)₂ were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2346106

Alternate ID(s):: OSTI ID: 2341348

Report Number(s):: LA-UR--24-22286

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 24 Vol. 26; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DFT benchmarking
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Title: Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

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