Knowledge Bank

Using a pulsed-nozzle Fourier-transform microwave spectrometer, rotational transitions of the N$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$O-$para$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$ complex were measured in the 5 - 21 GHz frequency region. For each of the $\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}$N$\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}$NO-$p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$, $\mathrm{<mrow\; data-mjx-texclass="ORD">15</mrow>}$N$\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}$NO-$p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$, $\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}$N$\mathrm{<mrow\; data-mjx-texclass="ORD">15</mrow>}$NO-$p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$ and $\mathrm{<mrow\; data-mjx-texclass="ORD">15</mrow>}$N$\mathrm{<mrow\; data-mjx-texclass="ORD">15</mrow>}$NO-$p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$ isotopmers, 4 transitions were recorded. In addition, the nuclear quadrupole hyperfine structure due to the presence of two $\mathrm{<mrow\; data-mjx-texclass="ORD">14</mrow>}$N ($I$=1) nuclei and $p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$ ($Itot$=1) were detected and analyzed. Three potential energy surfaces with different orientations of the $p$D$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$ unit relative to N$\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}$O were calculated at the CCSD(T) level of theory. The aug-cc-pVTZ basis set was used for all atoms in the complex. Midbond functions were used to complement the basis set. The strategy is to construct a hybrid surface that can reproduce the observed transition frequencies.