Xuedan Jiang

Jan 3, 2024 | dx.doi.org | li Liu |Yang Peng |Hua Zhu |Xuedan Jiang

We constructed a new ab initio potential energy surface (PES) for CO–N2O which includes the intramolecular Q3 normal coordinate for the N2O ν3 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 Q3 coordinate, we obtained the vibrationally averaged PESs for the CO–N2O system in the ground and ν3 excited states of N2O.