Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

摘要: Theoretical studies of the potential energy surface (PES) and bound states are performed for N-2-N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at level single double excitation coupled-cluster method with a non-iterative perturbation treatment triple excitations [CCSD(T)] aug-cc-pVTZ basis set supplemented bond functions. Two equivalent T-shaped global minima located, in which O atom N2O monomer near N-2 monomer. The fundamental vibrational assigned by inspecting orientation nodal wavefunctions. calculated frequency disrotation mode 23.086 cm(-1), good agreement available experimental data 22.334 cm(-1). negligible tunneling splitting value 4.2 MHz determined ground state increases as increment frequencies. Rotational levels transition frequencies both isotopomers N-14(2)-N2O 15N(2)-N2O. accuracy validated between theoretical results spectroscopic parameters. (C) 2015 AIP Publishing LLC.