标题： 水分子的二聚作用。 多极近似中粒子间势吸引部分的建模 显示英文标题

标题： Dimerization of Water Molecules. Modeling of the Attractive Part of the Interparticle Potential in the Multipole Approximation

摘要： 本文详细分析了水二聚体的性质。基于扩展至四极-四极和偶极-八极项的多极相互作用势，对其参数进行了研究。得到了二聚体的所有主要平衡参数：几何结构、基态能量、偶极矩和四极矩、振动频率以及{\it 等等}。这些参数与量子化学计算和光谱数据所得结果进行了仔细比较。讨论了当前模型势的有效性。提出了关于氢键本质的新观点。研究结果与光谱学和计算机模拟数据进行了详尽对比。 显示英文摘要

摘要： The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, {\it etc}. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data.