COMPREHENSIVE ANALYSIS OF THE A ⁴Π - X ⁴Σ− TRANSITION OF MOLYBDENUM NITRIDE, MoN: LIMITATIONS OF A HUND'S CASE(a) ANALYSIS

Woods, Nyla S

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Title

COMPREHENSIVE ANALYSIS OF THE A ⁴Π - X ⁴Σ− TRANSITION OF MOLYBDENUM NITRIDE, MoN: LIMITATIONS OF A HUND'S CASE(a) ANALYSIS

Author(s)

Woods, Nyla S

Contributor(s)

• O'Brien, James J
• Tadakamalla, Srisahithi
• Hotz, Gabriel A
• Bales, Kristin N
• O'Brien, Leah C

Issue Date

2023-06-20

Keyword(s)

• Electronic structure
• potential energy surfaces

Abstract

Transition metal nitrides are of growing interest due to their catalytic, energy storage, sensing, superconducting, and mechanical properties. The (0,0) band of the A ⁴Π - X ⁴Σ− transition of MoN was recorded at Doppler-limited resolution using intracavity laser spectroscopy (ILS) integrated with a Fourier-transform spectrometer used for detection (ILS-FTS). The target MoN molecules were produced in the plasma discharge of a molybdenum-lined copper hollow cathode, using a gas mixture of Ar with about 1% N₂ in a reaction chamber with about 1 Torr total pressure. Isotopologue structure in the spectrum is clearly visible and analysis is underway for the five abundant isotopologues with no nuclear spin (IMₒ=0): ⁹²MoN (14.6%), ⁹⁴MoN (9.2%), ⁹⁶MoN (16.7%), ⁹⁸MoN (24.3%), and ¹⁰⁰MoN (9.7%). Hyperfine structure in the spectrum is not resolved, but clearly adds to the profile of each feature. To perform a comprehensive fit, the line positions ⁹⁵MoN (15.9%) and ⁹⁷MoN (9.6%) from Cheung et al. [JMS 202, (2000)] were included in the fit. PGOPHER was used with mass-constrained parameters based on ⁹⁸MoN, using a Hund’s case(a) approach for both states. Although the con- pectral analysis, several parameters needed to be fit individually for each isotopologue.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122602

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