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Title: Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/5.0063307 · OSTI ID:1868363
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Univ. of California, Berkeley, CA (United States); Johns Hopkins University
  2. Univ. of California, Berkeley, CA (United States)
  3. Air Force Research Lab. (AFRL), Kirtland AFB, Albuquerque, NM (United States)
  4. Johns Hopkins Univ., Baltimore, MD (United States)
  5. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Electronically excited NdO is a possible product of the chemistry associated with the release of Nd into the ionosphere, and emission from these states may contribute to the observations following such experiments. To better characterize the energetics and spectroscopy of NdO, we report a combined experimental and theoretical study using slow photoelectron velocity-map imaging spectroscopy of cryogenically cooled NdO anions (cryo-SEVI) supplemented by wave function-based quantum-chemical calculations. Using cryo-SEVI, we measure the electron affinity of NdO to be 1.0091(7) eV and resolve numerous transitions to low-lying electronic and vibrational states of NdO that are assigned with the aid of the electronic structure calculations. Additionally, temperature-dependent data suggest contributions from the (2)4.5 state of NdO residing 2350 cm–1 above the ground anion state. Finally, photodetachment to higher-lying excited states of NdO is also reported, which may help to clarify observations from prior release experiments.

Research Organization:
Johns Hopkins Univ., Baltimore, MD (United States)
Sponsoring Organization:
US Air Force Office of Scientific Research (AFOSR); USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO)
Grant/Contract Number:
SC0020317
OSTI ID:
1868363
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 155; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (68)

Chemi-ionization reactions of La, Pr, Tb, and Ho with atomic O and La with N 2 O from 200 to 450 K journal August 2016
Ambient and Modified Atmospheric Ion Chemistry: From Top to Bottom journal February 2015
Photoelectron spectrum of PrO journal August 2015
Coupled-cluster techniques for computational chemistry: The CFOUR program package journal June 2020
High-resolution anion photoelectron spectroscopy of cryogenically cooled 4-atom silicon carbides journal September 2020
Introduction of n -electron valence states for multireference perturbation theory journal June 2001
Characterization of the Reaction Products of Laser-Ablated Early Lanthanide Metal Atoms with Molecular Oxygen. Infrared Spectra of LnO, LnO + , LnO - , LnO 2 , LnO 2 + , LnO 2 - , LnO 3 - , and (LnO) 2 in Solid Argon journal April 1999
Inverting ion images without Abel inversion: maximum entropy reconstruction of velocity maps journal January 2014
Structure of low-lying electronic states of NdO: Quantum chemical calculations journal May 2006
Kinetics of chemi-ionization reactions of lanthanide metals (Nd, Sm) from 150 to 450 K journal November 2015
Empirical modeling of plasma clouds produced by the Metal Oxide Space Clouds experiment: MOSC Empirical Cloud Model journal May 2017
Exceptionally Complex Electronic Structures of Lanthanide Oxides and Small Molecules journal October 2019
Isotope shift in the electron affinity of chlorine journal January 1995
Low energy states of NdO + probed by photoelectron spectroscopy journal March 2019
Development of NIST Atomic Databases and Online Tools journal September 2020
A physics-based model for the ionization of samarium by the MOSC chemical releases in the upper atmosphere: Samarium Release Ionization Model journal May 2017
The electron shuffle: Cerium influences samarium 4 f orbital occupancy in heteronuclear Ce–Sm oxide clusters journal May 2017
Slow photoelectron velocity-map imaging spectroscopy of cold negative ions journal December 2012
Formation of a plasma depletion shell in the equatorial ionosphere: PLASMA DEPLETION SHELL journal November 2009
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation journal June 1997
Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U journal January 2003
Energy‐adjusted a b i n i t i o pseudopotentials for the rare earth elements journal February 1989
Laboratory-Frame Photoelectron Angular Distributions in Anion Photodetachment: Insight into Electronic Structure and Intermolecular Interactions journal April 2014
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Correlation consistent basis sets for lanthanides: The atoms La–Lu journal August 2016
The thermodynamics of ionization of gaseous oxides; the first ionization potentials of the lanthanide metals and monoxides journal August 1976
Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO + + e and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies journal April 2019
Diatomic Molecule Electronic Structure beyond Simple Molecular Constants journal September 1982
Density Functional Studies of Diatomic LaO to LuO journal February 2007
Cooling of large molecules below 1 K and He clusters formation journal May 2000
Ligand field calculation of the lower electronic energy levels of the lanthanide monoxides journal October 1988
Isomer-specific vibronic structure of the 9-, 1-, and 2-anthracenyl radicals via slow photoelectron velocity-map imaging journal January 2016
An Overlooked Series of Gas Phase Diatomic Metal Oxide Ions that Are Long-lived journal February 2006
Raman line positions in molecular hydrogen: H2, HD, HT, D2, DT, and T2 journal February 1987
The electron affinities of O, Si, and S revisited with the photodetachment microscope journal May 2005
Spectroscopy of 142NdO: New results journal June 2005
The electrodynamic effects of MOSC‐like plasma clouds journal May 2017
Unveiling the coexistence of cis- and trans -isomers in the hydrolysis of ZrO 2 : A coupled DFT and high-resolution photoelectron spectroscopy study journal December 2020
High-resolution photoelectron spectroscopy of TiO 3 H 2 : Probing the TiO 2 + H 2 O dissociative adduct journal June 2018
High resolution photodetachment spectroscopy of negative ions via slow photoelectron imaging journal October 2004
Photoelectron Spectra of Gd 2 O 2 and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States journal January 2021
Software update: the ORCA program system, version 4.0: Software update journal July 2017
Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction journal August 2016
The International Reference Ionosphere 2012 – a model of international collaboration journal January 2014
A combined spectroscopic and plasma chemical kinetic analysis of ionospheric samarium releases journal May 2017
Visible and ultraviolet laser spectroscopy of ThF journal April 2019
Structural Isomers of Ti 2 O 4 and Zr 2 O 4 Anions Identified by Slow Photoelectron Velocity-Map Imaging Spectroscopy journal May 2014
Exact two-component Hamiltonians revisited journal July 2009
Electronic structure of SmO and SmO via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations journal December 2017
Angular Distribution of Photoelectrons journal January 1968
Simultaneous observations of neutral winds and electric fields at spaced locations in the dawn auroral oval journal January 1989
Evaluation of the exothermicity of the chemi-ionization reaction Sm + O → SmO + + e journal April 2015
Photoelectron spectra of Al 2 O 2 and Al 3 O 3 via slow electron velocity-map imaging journal January 2019
Electron Affinities of the Early Lanthanide Monoxide Molecules journal October 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Measurement of the electron affinity of atomic Ce journal March 2014
Laser induced fluorescence spectroscopy of 142NdO journal June 2004
Velocity map imaging of ions and electrons using electrostatic lenses: Application in photoelectron and photofragment ion imaging of molecular oxygen journal September 1997
The electronic structure of neodymium monoxide: Ligand field assignment of states in the range 0–3 eV journal November 2019
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies journal July 2013
Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics journal December 2008
High resolution study of near-infrared emission spectra of 142NdO journal December 2003
Electronic spectrum of NdO journal June 1983
Artificial ionospheric modification: The Metal Oxide Space Cloud experiment: METAL OXIDE SPACE CLOUD EXPERIMENT (MOSC) journal May 2017
Reprint of: A fifth-order perturbation comparison of electron correlation theories journal December 2013
Photoelectron spectra of CeO and Ce(OH) 2 journal February 2015
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals journal January 2018
Two‐dimensional imaging of state‐selected photodissociation products detected by multiphoton ionization journal July 1987