Ab initio electronic structures and total internal partition sums of FeH +/2+

Ariyarathna, Isuru R. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000252594248); Leiding, Jeffery A. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA]; Neukirch, Amanda J. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000265830086); Zammit, Mark C. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA]

doi:10.1039/d4cp03296a

DOE OSTI · 2482575

Ab initio electronic structures and total internal partition sums of FeH +/2+

Ariyarathna, Isuru R. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000252594248)·Leiding, Jeffery A. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA]·Neukirch, Amanda J. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000265830086)·Zammit, Mark C. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA]

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Abstract

Low-lying electronic strtuctres of FeH + and FeH 2+ were investigated at the MRCI, MRCI+Q, and CCSD(T) levels and their spectracopic constants were used to calculate total internal partition sums.

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Ariyarathna, Isuru R. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000252594248), Leiding, Jeffery A. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA], Neukirch, Amanda J. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA] (ORCID:0000000265830086), Zammit, Mark C. [Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA]. 2025-01-15. Ab initio electronic structures and total internal partition sums of FeH +/2+. https://doi.org/10.1039/d4cp03296a

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