A theoretical study on the dipole moment of N₂O and the weakly bound complexes formed by N₂O

We studied the structures and stability of several weakly bound complexes formed by N₂O theoretically. It is shown that the N₂O dipole moment is very sensitive to two bond lengths and to the electron correlation. N₂O⋯HF has two minima on the energy hypersurface corresponding to bent NNO-HF and linear FH-NNO structures. The theory predicts an energetic difference of 267 cm^-1 between two isomers with bent isomer more stable at the single and double configuration interaction/double zeta polarization (SDCI/DZP). The interconversion path connecting two isomers is also calculated. There is a low energy conversion path between linear and bent complexes. The activation energy between two minima is estimated to be 497 cm^-1. The stability and structures of (N₂O)₂, N₂O⋯BH₃, N₂O⋯NH₃ complexes are also examined.