Matrix Isolation ESR and Theoretical Study of ZnN

Abstract

radicals have been formed by the reaction of a plume of zinc metal produced with laser ablation and either ammonia vapor or nitrogen atoms isolated in an inert neon matrix at 4.3 K. The ground electronic state of ZnN was determined to be 4 ∑ − using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnN: g ⊥ = 1.9998( 3), g ∥ = 2.0018(3), |D| = 7268(8) MHz, A ⊥ ( 14 N) = −17.9(20) MHz, A ∥ ( 14 N) = 1.5(20) MHz, A ⊥ ( 15 N) = 25.1(20) MHz, A ∥ ( 15 N)= −2.0(20) MHz, A ⊥ ( 67 Zn) = 156(3) MHz, and A ∥ ( 67 Zn) = 168( 12) MHz. The low-lying electronic states of ZnN were also investigated using the complete active space self-consistent field technique. By plotting the potential energy surface, theoretical parameters for the ground state with a configuration of 8σ 2 9σ 2 10σ 1 4π 2 were determined, including r e = 2.079 Å and D e = 1.0 kcal/mol.