A matrix isolation ESR investigation of Mg + -N 2

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Abstract

The adducts formed between 25 Mg + with 14 N 2 and 25 Mg + with 15 N 2 have been trapped in a solid neon matrix and studied with electron spin resonance (ESR) spectroscopy. These radical species were formed through the interaction of laser ablated magnesium and nitrogen gas. The Mg + -N 2 radical species was found to have a ground electronic state of 2 ς + in a linear configuration with discrete coupling to the proximate nitrogen resolved in the spectra. Fitting the ESR spectra allowed magnetic parameters to be determined as follows: g = 2.0012(5), g = 2.0015(8), A (1- 14 N) = 32(3) MHz, A (1- 14 N) = 34(5) MHz, A (1- 15 N) = 45(4) MHz, A (1- 15 N) = 47(6) MHz, A ( 25 Mg) = -581(5) MHz, and A ( 25 Mg) = -582(5) MHz, and estimates derived for A (2- 14 N) = 1(2) MHz, A (2- 14 N) = 2(5) MHz, A (2- 15 N) = 2(2) MHz, and A (2- 15 N) = 4(6) MHz. Ab initio calculations using the coupled-cluster single double triple methodology showed that the linear form was 59.7 kcal mol -1 more stable than the T-shaped form. The potential energy curve around the equilibrium geometry was explored using the complete active space self-consistent field approach, and Hartree-Fock singles and double configuration interaction and multireference singles and double configuration interaction calculations of the hyperfine coupling constants were undertaken, and reasonable agreement with the experiment was observed.

Original languageEnglish
Article number184310
JournalJournal of Chemical Physics
Volume150
Issue number18
DOIs
Publication statusPublished - 14 May 2019

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