Rotational and Spin-Orbit Hamiltonian Matrices for Low-Lying States of NiH

Potential energy curves for several electronic states of nickel hydride were calculated using the MRCI method with relativistic and spin-orbit corrections. Diagonal and off-diagonal matrix elements of the rotational and spin-orbit Hamiltonians were calculated for the six lowest vibrational levels of the X_2∆, 1_2Σ+ and 1_2Π electronic states. The eigenvectors indicate significant mixing between vibrational wavefunctions of the Ω=3/2 and Ω=1/2 states.