GIGLIO , E.

We present a matrix functional form to fit the nearly degenerated potential energy surface of the H2O-OH molecular complex. The functional form is based on second order perturbation theory, which allows us to define two diabatic states coupled together in the field of the surrounding water molecules. The fit reproduces faithfully the fine...

The potential energy curves of the X, A, and B states of alkali-rare gas diatomic molecules, MKr and MXe, are investigated for M = Li, Na, K. The molecular spin-orbit coefficients a(R) = 〈2Π 1/2|ĤSO|2Π1/2〉 and b(R) = 〈2Π-1/2|ĤSO| 2Σ1/2〉 are calculated as a function the interatomic distance R. We show that a(R) increases and b(R) decreases as R...