摘要

A three-dimensional ab initio potential energy surface of the Kr-N2O complex was calculated using the CCSD(T) method and avqz-pp +33221 basis set. The potential includes explicit dependence on the v(3) stretching coordinate of the N2O molecule. The potential energy surface is characterized by a near T-shaped minimum. The global minimum locates at R = 6.70a(0) and theta = 96.00 degrees with a depth of -270.29 cm(-1). Using the fitted potential energy surface, we have calculated bound energy levels of the Kr-N2O complexes. The resulting the potential provides a good representation of the experimental data.