Details

Autor(en) / Beteiligte

• Jiang, Xuedan
• Liu, Li
• Peng, Yang
• Zhu, Hua

Titel

A New Ab Initio Potential Energy Surface and Rovibrational Spectra for the CO-N 2 O Complex

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-04, Vol.128 (14), p.2743

Ort / Verlag

United States

Erscheinungsjahr

2024

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We constructed a new ab initio potential energy surface (PES) for CO-N O which includes the intramolecular normal coordinate for the N O ν antisymmetric stretching vibration. The intermolecular potential was evaluated employing the supermolecular method at the [CCSD(T)]-F12a level, with the aug-cc-pVTZ basis set plus bond functions. By integral over the intramolecular coordinate, we obtained the vibrationally averaged PESs for the CO-N O system in the ground and ν excited states of N O. Each PES features one nearly T-shaped global minimum and one skewed T-shaped local minimum. Based on these obtained PESs of CO-N O, the radial discrete variable representation/angle finite base representation method and the Lanczos algorithm were applied for the calculations of bound states and rovibrational energy levels. The calculated ν vibrational band origin shift of the N O monomer in CO-N O is 2.7570 cm , matching well with the observed value of 2.9048 cm . The computed microwave and infrared transition frequencies, as well as the rotational parameters, are consistent with the experimental observations.