Photoelectron spectroscopy of cryogenically cooled NiO2– via slow photoelectron velocity-map imaging

Babin, Mark C.; DeWitt, Martin; Lau, Jascha A.; Weichman, Marissa L.; Kim, Jongjin B.; Cheng, Lan; Neumark, Daniel M.

doi:10.1039/d2cp02396b

Photoelectron spectroscopy of cryogenically cooled NiO₂^– via slow photoelectron velocity-map imaging

Journal Article · Thu Jul 07 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d2cp02396b· OSTI ID:1963044

^[1]; ^[1]; ^[1]; ^[1]; Kim, Jongjin B. ^[1]; ^[2]; ^[3]

Univ. of California, Berkeley, CA (United States)
Johns Hopkins Univ., Baltimore, MD (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

In this work, high-resolution anion photoelectron spectra of cryogenically cooled NiO₂^– anions, obtained using slow photoelectron velocity-map imaging (cryo-SEVI), are presented in tandem with coupled cluster electronic structure calculations including relativistic effects. The experimental spectra encompass the $$\tilde{\text{X}}^1Σ_{\text{g}}^+ ← \tilde{\text{X}}^2Π_{\text{g}}, ã^3Π{\text{g}} ← \tilde{\text{X}}^2Π_{\text{g}}$$, and $$\tilde{\text{A}}^1Π_{\text{g}} ← \tilde{\text{X}}^2Π_{\text{g}}$$ photodetachment transitions of linear ONiO^0/–, revealing previously unobserved vibrational structure in all three electronic bands. The high-resolution afforded by cryo-SEVI allows for the extraction of vibrational frequencies for each state, consistent with those previously measured in the ground state and in good agreement with scalar-relativistic coupled-cluster calculations. Previously unobserved vibrational structure is observed in the $$ã^3Π_{\text{g}}$$ and $$Ã^1Π_{\text{g}}$$ states and is tentatively assigned. Further, a refined electron affinity of 3.0464(7) eV for NiO₂ is obtained as well as precise term energies for the ã and Ã states of NiO₂ of 0.3982(7) and 0.7422(10) eV, respectively. Numerous Franck–Condon forbidden transitions involving the doubly degenerate $$ν_2$$ bending mode are observed and ascribed to Herzberg-Teller coupling to an excited electronic state.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; US Air Force Office of Scientific Research (AFOSR); US Army Research Office (ARO); Alexander von Humboldt Foundation

Grant/Contract Number:: AC02-05CH11231; SC0020317

OSTI ID:: 1963044

Alternate ID(s):: OSTI ID: 1876124

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 29 Vol. 24; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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