Knowledge Bank

We have determined $BO$ and $DJ$ for the two $\mathrm{<mrow\; data-mjx-texclass="ORD">13</mrow>}C$ monosubstituted dimers of $HC15N$ and the two $DC14N/HC15N$ dimers. With previous results for several other isotopic species, 1,2 a full substitution structure has been obtained for HCN(1)-HCN(2). It leads to torsional amplitudes $e1$ and $e2$ of 13.6 and $9.3\circ$ for the two monomers. A second determination, by fitting $BO$ for six isotopic species, gives 13.7 and $8.7\circ$. These values are used to separate torsional and charge redistribution effects upon the hyperfine interactions of D and $\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}N$ in the dimers. For $\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}N$, about 40% of the difference in $xa$ between HCN monomer and dimer is caused for both N(1) and N(2) by charge redistribution. The analysis will be described, also that for $X3(D)$ and the C-D bond length in the dimer.