ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.453722
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