A matrix isolation ESR and theoretical study of MgN

Area of Science:

• Physical Chemistry
• Spectroscopy
• Computational Chemistry

Background:

• Understanding the electronic and magnetic properties of diatomic radicals is crucial for various chemical and physical processes.
• Magnesium nitride (MgN) is a molecule of interest due to its potential applications and unique electronic structure.

Purpose of the Study:

• To experimentally determine the ground electronic state and magnetic parameters of the MgN radical.
• To computationally investigate the low-lying electronic states and theoretical parameters of MgN.

Main Methods:

• Matrix isolation experiments involving laser ablation of magnesium and reaction with acetonitrile or nitrogen atoms.
• Electron spin resonance (ESR) spectroscopy at 4.3 K in a neon matrix.
• Complete active space multiconfigurational self-consistent field (CAS-MCSCF) calculations.

Main Results:

• The ground electronic state of MgN was identified as 4Σ-.
• Experimental magnetic parameters including g-values and hyperfine coupling constants for 14N, 15N, and 25Mg were determined.
• Theoretical calculations provided equilibrium bond length (re = 2.090 Å) and dissociation energy (De = 11.28 kcal/mol) for the ground state.

Conclusions:

• The study successfully characterized the MgN radical, providing a comprehensive set of experimental and theoretical data.
• The determined parameters offer valuable insights into the electronic structure and bonding of MgN.