Ab initio intermolecular potential energy surface, bound states, and microwave spectra for the van der Waals complex Ne-HCCCN.
We report two ab initio intermolecular potential energy surfaces for Ne-HCCCN using a supermolecular method. The calculations were performed at the fourth-order Møller-Plesset (MP4) and the coupled cluster singles-and-doubles with noniterative inclusion of connected triples [CCSD(T)] levels with the full counterpoise correction for the basis set superposition error and a large basis set including bond functions. The complex was found to have a planar T-shaped structure minimum and a linear minimum with the Ne atom facing the H atom. The two-dimensional discrete variable representation method was employed to calculate the rovibrational bound states. In addition, the microwave spectra including intensities for the ground vibrational state were predicted. The results show that the spectrum is dominated by b-type (DeltaK(a) = +/-1) transitions with very weak a-type (DeltaK(a) = 0) transitions. The calculated results at the CCSD(T) potential are in good agreement with those at MP4 potential.
Zhou
Yanzi
Y
Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, Department of Chemistry, Nanjing University, China.
Xie
Daiqian
D