The use of scaled moments of inertia in experimental structure determinations: Extension to simple molecules containing hydrogen
The scaled moment of inertia structure theory described previously has been extended to treat simple molecules containing hydrogen atoms. With the aid of model force-field computations for HCN and HNC, simple methods have been developed to permit corrections for the large zeropoint vibration-rotation effects occurring upon deuterium substitution. The methods utilize a limited amount of ground state moment of inertia data and yield near-equilibrium XY distances (0.001 Å or better) for HCO +, HCN, HN 2+, and HNC. A near-equilibrium structure for HOC + is reported for the first time: r (HO) = 0.975 ± 0.002 Å and r (OC) = 1.1570 ± 0.0005 Å.