The NO(X~2II)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces

摘要

High-quality ab initio potential energy surfaces were calaculated and subequently used to predict the positions of the lowest bend-stretch vibrational states of the NO(X~2II, v= 0)-Ne complex. The vibrational wavefunctions and basis set expansion coefficients, determined within the adiabatic bender model, were then used to simulate the observed spectrum for excitation of the NO(X~2II, v=2)-Ne complex. The overall position and rotational substructure article [Y. Kim, J. Fleniken and H.Meyer, J.Chem. Phys. 114 5577 (2001)]. A heuristic Hamiltonian, which includes the most important couplings and splittings, is used to improve the fit to experiment.