Sorbonne Université, CNRS, UMR 8233, MONARIS, Case Courrier 49, 4 Place Jussieu, F-75005 Paris, France.
Université Lille, CNRS, UMR8523-PhLAM-Physique des Lasers Atomes et Molécules, F-59000 Lille, France.
J Chem Phys. 2018 Nov 7;149(17):174311. doi: 10.1063/1.5055298.
We present for the first time the investigation of water molecules complexed with dinitrogen monoxide, two abundant molecules in atmosphere, in solid neon using Fourier transform infrared (IR) spectroscopy. We identify at least three complexes from concentration effects, NO-HO, NO-(HO), and (NO)-HO, by observation of new absorption bands close to the monomer fundamental modes from the far to the near IR region. We highlight the presence of isomers for the NO-HO complex with the help of theoretical calculations at second order Møller-Plesset (MP2) and coupled-cluster single double triple-F12a/aug-cc-pVTZ levels. The observed frequencies for the NO-(HO) and (NO)-HO complexes are compared with MP2/aug-cc-pVTZ harmonic data. Anharmonic coupling constants have been derived from the observations of overtones and combination bands.
我们首次使用傅里叶变换红外（IR）光谱法研究了大气中两种丰富分子——水分子与一氧化二氮的复合物。我们通过观察远至近红外区域中单体基本模式附近的新吸收带，从浓度效应中至少鉴定出三种复合物：NO-HO、NO-(HO) 和 (NO)-HO。借助于二阶 Møller-Plesset (MP2) 和耦合簇单双三 F12a/aug-cc-pVTZ 水平的理论计算，我们突出了 NO-HO 复合物异构体的存在。NO-(HO) 和 (NO)-HO 复合物的观察频率与 MP2/aug-cc-pVTZ 谐波数据进行了比较。从泛音和组合带的观察中推导出了非谐耦合常数。
