2023
DOI: 10.1021/acs.jpca.3c02056
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Excited Electronic States of Sr2: Ab Initio Predictions and Experimental Observation of the 21Σu+ State

Abstract: Despite its apparently simple nature with four valence electrons, the strontium dimer constitutes a challenge for modern electronic structure theory. Here we focus on excited electronic states of Sr2, which we investigate theoretically up to 25000 cm–1 above the ground state, to guide and explain new spectroscopic measurements. In particular, we focus on potential energy curves for the 11Σ u +, 21Σ u +, 11Π u , 21Π u , and 11Δ u states computed using several variants of ab initio coupled-cluster and configu… Show more

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Cited by 2 publications
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“…Spectroscopy is an interest that remains strong, as evidenced by six of our contributions. Szczepkowski et al present a detailed comparison of ro-vibrational spectra of Sr 2 molecules in their 2 1 Σ u + electronically excited state, finding agreement to ∼0.1 cm –1 accuracy . This is not merely a stringent test of ab initio theory; the Sr 2 molecule is a significant player in precision searches for exotic physics.…”
mentioning
confidence: 97%
“…Spectroscopy is an interest that remains strong, as evidenced by six of our contributions. Szczepkowski et al present a detailed comparison of ro-vibrational spectra of Sr 2 molecules in their 2 1 Σ u + electronically excited state, finding agreement to ∼0.1 cm –1 accuracy . This is not merely a stringent test of ab initio theory; the Sr 2 molecule is a significant player in precision searches for exotic physics.…”
mentioning
confidence: 97%