A matrix isolation ESR and theoretical study of MgN

作者：Hearne, Thomas S.; Yates, Sally A.; Wild, Duncan A.; McKinley, Allan J.^*

来源：Journal of Chemical Physics, 2017, 147(4): 044307.

DOI：10.1063/1.4993794

• ELECTRON-SPIN-RESONANCE
• LASER VAPORIZATION GENERATION
• LABORATORY SPECTROSCOPY
• HYPERFINE INTERACTION
• NEON MATRICES
• RADICALS
• MGCN
• PHOTOIONIZATION
• ISOTOPOMERS
• ASSIGNMENT

Matrix isolation experiments have been conducted on the (MgN)-N-14, (MgN)-Mg-25-N-14, (MgN)-N-15, and (MgN)-Mg-25-N-15 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 (4)Sigma(-). The following magnetic parameters were determined experimentally for MgN: g(perpendicular to) = 2.004 78 (2), g(||) = 2.001 72 (4), |D| = 9797 (6) MHz, A(perpendicular to) (N-14) = 19.7 (2) MHz, A(||)(N-14) = -4.0 (3) MHz, A(perpendicular to) (N-15) = 27.5 (3) MHz, A(||) (N-15) = -5.7 (3) MHz, A(perpendicular to) (Mg-25) = -60.7 (5) MHz, and A(||)(Mg-25) = -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 5 sigma(2)6 sigma(2)7 sigma(1)2 pi(1)2 pi(1) were able to be determined, including r(e) = 2.090 angstrom and D-e = 11.28 kcal/mol. Published by AIP Publishing.

• 出版日期2017-7-28