The microwave spectrum and ground-state structure of H2OHI Academic Article uri icon


  • The microwave spectrum and ground-state structure of H2OHI are reported. The fitted ground-state constants include: A0=428.9 GHz, B0=2189.7351(5) MHz, C0=2175.9546(5) MHz, aa=-1479.399(10) MHz, (bb-cc)=-17.37(1) MHz. Evidence will be presented for a complex that has an R(O-I) distance equal to 3.745(2) . The reduction of aa from the value 0 in the free HI molecule, corresponds to a zero-point oscillation angle av=cos-1(cos2 1/2)=20.89(2). Ab initio calculations support the conclusion that the ground vibrational state for the H2O flapping mode is delocalized between two equilibrium structures at an energy above an inversion barrier.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • McIntosh, A., Walther, T., Lucchese, R. R., Bevan, J. W., Suenram, R. D., & Legon, A. C.

citation count

  • 14

complete list of authors

  • McIntosh, A||Walther, T||Lucchese, RR||Bevan, JW||Suenram, RD||Legon, AC

publication date

  • November 1999