Dozova Nadia, Krim Lahouari, Alikhani M Esmaïl, Lacome Nelly
Université Pierre et Marie Curie-Paris 6, CNRS, LADIR UMR 7075, Boîte 49, 4 Place Jussieu, 75252 Paris, Cedex 05, France.
J Phys Chem A. 2007 Oct 11;111(40):10055-61. doi: 10.1021/jp074028+. Epub 2007 Sep 15.
The infrared spectra of CH3Cl + H2O isolated in solid neon at low temperature have been investigated. High concentration studies of water (0.01%-4%) and subsequent annealing lead to the formation of the ternary CH3Cl:(H2O)2 complex. Detailed vibrational assignments were made on the observed spectra of water and deuterated water engaged in the complex. In parallel, structural, energetic, and vibrational properties of the complex have been studied at the second-order Møller-Plesset perturbation theory using several basis sets. Anaharmonic correction to the vibrational frequencies has been done with the standard second-order perturbation approach. It was shown that the ground state of the complex has a cyclic form for which the nonadditive three-body contribution was found to be around 10% of the interaction energy.
对低温下固态氖中分离出的CH₃Cl + H₂O的红外光谱进行了研究。对水（0.01%-4%）的高浓度研究以及随后的退火处理导致形成了三元CH₃Cl:(H₂O)₂络合物。对参与该络合物的水和氘代水的观测光谱进行了详细的振动归属。同时，使用几种基组在二阶Møller-Plesset微扰理论下研究了该络合物的结构、能量和振动性质。采用标准的二阶微扰方法对振动频率进行了非谐校正。结果表明，该络合物的基态具有环状结构，其中三体非加和贡献约为相互作用能的10%。
