A matrix isolation ESR and theoretical study of MgN

Thomas S. Hearne, Sally A. Yates, Duncan A. Wild, Allan J. McKinley

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Matrix isolation experiments have been conducted on the Mg14N, 25Mg14N, Mg15N, and 25Mg15N radicals which were formed by the reaction of a plume of magnesium metal produced with laser ablation and either acetonitrile vapour or nitrogen atoms. The radicals were isolated in an inert neon matrix at 4.3 K and studied with electron spin resonance spectroscopy. The ground electronic state of MgN was determined to be 4Σ-. The following magnetic parameters were determined experimentally for MgN: g⊥ = 2.004 78 (2), g∥ = 2.001 72 (4), |D| = 9797 (6) MHz, A⊥(14N) = 19.7 (2) MHz, A∥ (14N) = -4.0 (3) MHz, A⊥(15N) = 27.5 (3) MHz, A∥ (15N) = -5.7 (3) MHz, A⊥ (25Mg) = -60.7 (5) MHz, and A∥(25Mg) = -65 (3) MHz. The low-lying electronic states of MgN were also investigated using the complete active space multiconfigurational self-consistent field technique. By plotting the potential energy surface, theoretical parameters for the ground state with a configuration of 5σ22111 were able to be determined, including re = 2.090 Å and De = 11.28 kcal/mol.

Original languageEnglish
Article number044307
Number of pages8
JournalJournal of Chemical Physics
Volume147
Issue number4
DOIs
Publication statusPublished - 28 Jul 2017

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Electronic states
Paramagnetic resonance
isolation
Neon
Electron spin resonance spectroscopy
Potential energy surfaces
plotting
Laser ablation
matrices
electronics
neon
nitrogen atoms
Magnesium
Ground state
laser ablation
acetonitrile
plumes
self consistent fields
magnesium
electron paramagnetic resonance

Cite this

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title = "A matrix isolation ESR and theoretical study of MgN",
abstract = "Matrix isolation experiments have been conducted on the Mg14N, 25Mg14N, Mg15N, and 25Mg15N radicals which were formed by the reaction of a plume of magnesium metal produced with laser ablation and either acetonitrile vapour or nitrogen atoms. The radicals were isolated in an inert neon matrix at 4.3 K and studied with electron spin resonance spectroscopy. The ground electronic state of MgN was determined to be 4Σ-. The following magnetic parameters were determined experimentally for MgN: g⊥ = 2.004 78 (2), g∥ = 2.001 72 (4), |D| = 9797 (6) MHz, A⊥(14N) = 19.7 (2) MHz, A∥ (14N) = -4.0 (3) MHz, A⊥(15N) = 27.5 (3) MHz, A∥ (15N) = -5.7 (3) MHz, A⊥ (25Mg) = -60.7 (5) MHz, and A∥(25Mg) = -65 (3) MHz. The low-lying electronic states of MgN were also investigated using the complete active space multiconfigurational self-consistent field technique. By plotting the potential energy surface, theoretical parameters for the ground state with a configuration of 5σ26σ27σ12π12π1 were able to be determined, including re = 2.090 {\AA} and De = 11.28 kcal/mol.",
author = "Hearne, {Thomas S.} and Yates, {Sally A.} and Wild, {Duncan A.} and McKinley, {Allan J.}",
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A matrix isolation ESR and theoretical study of MgN. / Hearne, Thomas S.; Yates, Sally A.; Wild, Duncan A.; McKinley, Allan J.

In: Journal of Chemical Physics, Vol. 147, No. 4, 044307, 28.07.2017.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Hearne, Thomas S.

AU - Yates, Sally A.

AU - Wild, Duncan A.

AU - McKinley, Allan J.

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Y1 - 2017/7/28

N2 - Matrix isolation experiments have been conducted on the Mg14N, 25Mg14N, Mg15N, and 25Mg15N radicals which were formed by the reaction of a plume of magnesium metal produced with laser ablation and either acetonitrile vapour or nitrogen atoms. The radicals were isolated in an inert neon matrix at 4.3 K and studied with electron spin resonance spectroscopy. The ground electronic state of MgN was determined to be 4Σ-. The following magnetic parameters were determined experimentally for MgN: g⊥ = 2.004 78 (2), g∥ = 2.001 72 (4), |D| = 9797 (6) MHz, A⊥(14N) = 19.7 (2) MHz, A∥ (14N) = -4.0 (3) MHz, A⊥(15N) = 27.5 (3) MHz, A∥ (15N) = -5.7 (3) MHz, A⊥ (25Mg) = -60.7 (5) MHz, and A∥(25Mg) = -65 (3) MHz. The low-lying electronic states of MgN were also investigated using the complete active space multiconfigurational self-consistent field technique. By plotting the potential energy surface, theoretical parameters for the ground state with a configuration of 5σ26σ27σ12π12π1 were able to be determined, including re = 2.090 Å and De = 11.28 kcal/mol.

AB - Matrix isolation experiments have been conducted on the Mg14N, 25Mg14N, Mg15N, and 25Mg15N radicals which were formed by the reaction of a plume of magnesium metal produced with laser ablation and either acetonitrile vapour or nitrogen atoms. The radicals were isolated in an inert neon matrix at 4.3 K and studied with electron spin resonance spectroscopy. The ground electronic state of MgN was determined to be 4Σ-. The following magnetic parameters were determined experimentally for MgN: g⊥ = 2.004 78 (2), g∥ = 2.001 72 (4), |D| = 9797 (6) MHz, A⊥(14N) = 19.7 (2) MHz, A∥ (14N) = -4.0 (3) MHz, A⊥(15N) = 27.5 (3) MHz, A∥ (15N) = -5.7 (3) MHz, A⊥ (25Mg) = -60.7 (5) MHz, and A∥(25Mg) = -65 (3) MHz. The low-lying electronic states of MgN were also investigated using the complete active space multiconfigurational self-consistent field technique. By plotting the potential energy surface, theoretical parameters for the ground state with a configuration of 5σ26σ27σ12π12π1 were able to be determined, including re = 2.090 Å and De = 11.28 kcal/mol.

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