The first ab initio potential energy surface and predicted infrared spectra for Xe–N2O in the v3 stretching region of N2O

Improving analysis of infrared spectrum of van der Waals complex with theoretical calculation: Applied to Xe–N2O complex

“…Due to the great atmospheric interest of nitrous oxide [1], vdW complexes involving N 2 O have drawn forth great interest and much research [2]. Rg-N 2 O (Rg = He, Ne, Ar, Kr, Xe) complexes are considered as the typical system to investigate intermolecular interaction and have been extensively investigated both experimentally [3][4][5][6][7][8][9][10][11][12][13][14][15] and theoretically [16][17][18][19][20][21][22][23][24][25][26][27]. Ar-N 2 O is the first complex of this system, which has been widely experimentally studied using the microwave [3][4][5] and infrared [6][7][8] intermolecular potential and this model can be also applied to the similar complexes of Rg-CO 2 /OCS successfully [9].…”

“…In theory, the dynamics of Rg-N 2 O (Rg = Ne, Ar, Kr and Xe) have also been well established based on the high resolution intermolecular potential and bound state calculations [16][17][18][19][20][21][22]. The ab initio PESs give the intermolecular distance of 3.16, 3.47, 3.54 and 3.80 Å for Ne-N 2 O [16], Ar-N 2 O [17], Kr-N 2 O [18] and Xe-N 2 O [19], which are very close to their corresponding values of the effective distances determined by experiment.…”

“…Therefore, this potential for Xe-N 2 O is not accurate enough. Recently, a three-dimensional potential has been reported by Wang et al [22]. Based on this potential, the calculated precision has been greatly improved, but the RMSD of 152 rovibrational transitions is also more than 0.016 cm -1 , which is still not accurate enough to help the spectral assignment.…”