15min:

JEN NICOLE LANDRY AND WOLFGANG JÄGER, Department of Chemistry, University Of Alberta, Edmonton, AB T6G 2G2, Canada .

Using a pulsed-nozzle Fourier-transform microwave spectrometer, rotational transitions of the N₂O-paraD₂ complex were measured in the 5 - 21 GHz frequency region. For each of the ¹⁴N¹⁴NO-pD₂, ¹⁵N¹⁴NO-pD₂, ¹⁴N¹⁵NO-pD₂ and ¹⁵N¹⁵NO-pD₂ isotopmers, 4 transitions were recorded. In addition, the nuclear quadrupole hyperfine structure due to the presence of two ¹⁴N (I=1) nuclei and pD₂ (I_tot=1) were detected and analyzed. Three potential energy surfaces with different orientations of the pD₂ unit relative to N₂O 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.