Abstract
The (ZnN)-N-14, (ZnN)-Zn-67-N-14, (ZnN)-N-15, and (6)7Zn(15)N 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)Sigma(-) using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnN: g(perpendicular to) = 1.9998(3), g(parallel to) = 2.0018(3), vertical bar D vertical bar = 7268(8) MHz, A(perpendicular to)(N-14) =-17.9(20) MHz, A(parallel to)(14N) = 1.5(20) MHz, A(parallel to)(15N) = 25.1(20) MHz, A(parallel to)(N-15)=-2.0(20) MHz, A(perpendicular to) (Zn-67) = 156(3) MHz, and A(parallel to)(Zn-67) = 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 8 sigma(2)9 sigma(2)10 sigma(1)4 pi(2) were determined, including r(e) = 2.079 angstrom and D-e = 1.0 kcal/mol.
| Original language | English |
|---|---|
| Pages (from-to) | 3709-3717 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry A |
| Volume | 123 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 2 May 2019 |
Cite this
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Matrix Isolation ESR and Theoretical Study of ZnN. / Hearne, Thomas S.; Yates, Sally A.; Wild, Duncan A.; McKinley, Allan J.
In: Journal of Physical Chemistry A, Vol. 123, No. 17, 02.05.2019, p. 3709-3717.Research output: Contribution to journal › Article
TY - JOUR
T1 - Matrix Isolation ESR and Theoretical Study of ZnN
AU - Hearne, Thomas S.
AU - Yates, Sally A.
AU - Wild, Duncan A.
AU - McKinley, Allan J.
PY - 2019/5/2
Y1 - 2019/5/2
N2 - The (ZnN)-N-14, (ZnN)-Zn-67-N-14, (ZnN)-N-15, and (6)7Zn(15)N 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)Sigma(-) using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnN: g(perpendicular to) = 1.9998(3), g(parallel to) = 2.0018(3), vertical bar D vertical bar = 7268(8) MHz, A(perpendicular to)(N-14) =-17.9(20) MHz, A(parallel to)(14N) = 1.5(20) MHz, A(parallel to)(15N) = 25.1(20) MHz, A(parallel to)(N-15)=-2.0(20) MHz, A(perpendicular to) (Zn-67) = 156(3) MHz, and A(parallel to)(Zn-67) = 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 8 sigma(2)9 sigma(2)10 sigma(1)4 pi(2) were determined, including r(e) = 2.079 angstrom and D-e = 1.0 kcal/mol.
AB - The (ZnN)-N-14, (ZnN)-Zn-67-N-14, (ZnN)-N-15, and (6)7Zn(15)N 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)Sigma(-) using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnN: g(perpendicular to) = 1.9998(3), g(parallel to) = 2.0018(3), vertical bar D vertical bar = 7268(8) MHz, A(perpendicular to)(N-14) =-17.9(20) MHz, A(parallel to)(14N) = 1.5(20) MHz, A(parallel to)(15N) = 25.1(20) MHz, A(parallel to)(N-15)=-2.0(20) MHz, A(perpendicular to) (Zn-67) = 156(3) MHz, and A(parallel to)(Zn-67) = 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 8 sigma(2)9 sigma(2)10 sigma(1)4 pi(2) were determined, including r(e) = 2.079 angstrom and D-e = 1.0 kcal/mol.
KW - ELECTRON-SPIN-RESONANCE
KW - CORRELATED MOLECULAR CALCULATIONS
KW - ORGANOMETALLIC FREE-RADICALS
KW - LASER-INDUCED FLUORESCENCE
KW - GAUSSIAN-BASIS SETS
KW - GAS-PHASE SYNTHESIS
KW - INFRARED-SPECTRA
KW - AB-INITIO
KW - NEON MATRICES
KW - VAPORIZATION GENERATION
U2 - 10.1021/acs.jpca.9b00601
DO - 10.1021/acs.jpca.9b00601
M3 - Article
VL - 123
SP - 3709
EP - 3717
JO - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
JF - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
SN - 1089-5639
IS - 17
ER -