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

Koichi Mogi, T. Komine, K. Hirao

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Abstract

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.

Original languageEnglish
Pages (from-to)8999-9008
Number of pages10
JournalThe Journal of Chemical Physics
Volume95
Issue number12
DOIs
Publication statusPublished - Jan 1 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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