The stability of RbH2O and RbHF: A Hartree–Fock study

Abstract

The stability of RbHF and RbH₂O complexes has been investigated by performing Hartree–Fock calculations on Rb ⋅ HF, H ⋅ RbF, and Rb ⋅ H₂O species in various orientations. Heats of interaction of 2–5 kcal/mol are typically obtained. In each system, the free radical prefers to approach the dipolar molecule at the negative end. This preference cannot be explained by a simple point‐dipole induced‐dipole model; the finite size of the dipole is important and produces the directional sensitivity. These results indicated that such species should be stable in no‐collision environments; such as the ultrahigh vacuum conditions in which RbH₂O has been observed.