The microwave spectrum and ground-state structure of H2OHI
Academic Article
Overview
Identity
Additional Document Info
Other
View All
Overview
abstract
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.