Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He-N2O

摘要

Pure rotational transitions of the weakly bound complex He-N2O and three minor isotopomers (He-(NNO)-N-14-N-15, He-(NNO)-N-15-N-14, and He-(NNO)-N-15-N-15) were measured in the frequency region from 6 to 20 GHz. Predictions for the microwave transition frequencies were based on the infrared work by Tang and McKellar [J. Chem. Phys. 117, 2586 (2002)]. In the case of N-14 containing isotopomers, nuclear quadrupole hyperfine structure of the rotational transitions was observed and analyzed. The resulting spectroscopic parameters were used to determine geometrical and dynamical information about the complex. An ab initio potential energy surface was calculated at the coupled cluster level of theory with single and double excitations and perturbative inclusion of triple excitations. This surface was constructed using the augmented correlation consistent polarized valence triple zeta basis set for all atoms with the inclusion of bond functions for the van der Waals bond. Bound state calculations were done to determine the energies of low-lying rovibrational levels that are supported by the potential energy surface. The resulting transition energies agree with the experimental values to 1% or better.(C) 2004 American Institute of Physics.