The NO„X2P...– Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces

High-quality ab initio potential energy surfaces were calculated and subsequently used to predict the positions of the lowest bend-stretch vibrational states of the NO(XP ,v50) – 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(XP ,v52) – Ne complex. The overall position and rotational substructure matches well the experimental results for this system, which are presented in the preceding 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. © 2001 American Institute of Physics. @DOI: 10.1063/1.1349086#