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The bonding in FeN2, FeCO, and Fe2N2: Model systems for side-on bonding of CO and N2
CO and N2 side-on bonding to one Fe atom are found to be very similar in many respects. In both cases the bonding leads to an increase in the CO or N2 bond length and a decrease in the vibrational fre...
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Recurrence relations for the Dunham coefficients and analytic expressions of the diagonal radial matrix elements for an anharmonic oscillator
Analytic recurrence relations for the calculation of the Yun Dunham coefficients are established, thereby allowing to generate all the set of the Yun from the Yu0 coefficients. Then, expressions for d...

Spin–spin coupling constants of CO and N2

J. Chem. Phys. 87, 2138 (1987); doi:10.1063/1.453722

Issue Date: 15 August 1987

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Jan Geertsen and Jens Oddershede
Department of Chemistry, Odense University, DK-5230 Odense M, Denmark

Gustavo E. Scuseria
Department of Chemistry, University of California, Berkeley, California 94720
We have used the second order polarization propagator method to calculate the indirect nuclear spin–spin coupling constants of 13C–17O and 14N–15N. We have calculated all coupling terms and the vibrationally averaged results are for CO: JFC =7.93 Hz, JSD =−3.99 Hz, JPSO =14.95 Hz, JDSO =0.10 Hz, Jtotal(CO) =18.99 Hz and for N2: JFC =0.82 Hz, JSD =−1.57 Hz, JPSO =3.32 Hz, JDSO =0.03 Hz, and Jtotal(N2) =2.60 Hz. Recent measurements of the two coupling constants gave 1J(13C,17O)=16.4±0.1 Hz and 1J(14N,15N)=1.8±0.6 Hz. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 March 1987; accepted 16 April 1987
Permalink: http://link.aip.org/link/?JCPSA6/87/2138/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.25.Fs
    Molecular spectra and interactions of molecules with photons Nuclear magnetic resonance (NMR) and relaxation Nuclear spin interactions and quadrupole effects; induced nuclear polarization (CIDNP)
  • YEAR: 1987

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0021-9606 (print)   1089-7690 (online)
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