The microwave spectrum and ground-state structure of H2OHI
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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, χaa=-1479.399(10) MHz, (χbb-χcc)=-17.37(1) MHz. Evidence will be presented for a complex that has an R(O-I) distance equal to 3.745(2) Å. The reduction of χaa from the value χ0 in the free HI molecule, corresponds to a zero-point oscillation angle θav=cos-1(〈cos2 θ〉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.
author list (cited authors)
McIntosh, A., Walther, T., Lucchese, R. R., Bevan, J. W., Suenram, R. D., & Legon, A. C.
complete list of authors
McIntosh, A||Walther, T||Lucchese, RR||Bevan, JW||Suenram, RD||Legon, AC