Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.
J Phys Chem A. 2011 Dec 29;115(51):14657-66. doi: 10.1021/jp208859x. Epub 2011 Dec 7.
We carry out an accurate ab initio study of the interaction between ammonia and the whole series of noble gas atoms and relate the results to those of high-resolution scattering experiments that provide access to the average radial dependence of the interaction potential. The charge-displacement calculations show that charge transfer is a non-negligible, strongly anisotropic, component of the interaction, governing some basic features of the potential energy surfaces especially for the heavier systems. A comparison is made with the analogous binary complexes of H(2)O with the water-H(2) system (Belpassi, L.; et al. J. Am. Chem. Soc.2010, 132, 13046), supporting the conclusion that charge transfer plays a peculiarly special role in water's intermolecular interactions.
我们进行了氨与整个稀有气体原子系列相互作用的精确从头计算研究，并将结果与提供相互作用势能平均径向依赖性的高分辨率散射实验结果相关联。电荷位移计算表明，电荷转移是相互作用中不可忽视的、强烈各向异性的组成部分，它控制着势能表面的一些基本特征，特别是对于较重的体系。与 H(2)O 与水-H(2)体系的类似二元配合物（Belpassi，L.；等。J. Am. Chem. Soc.2010, 132, 13046）进行了比较，支持了电荷转移在水分子间相互作用中起着特殊作用的结论。
