摘要
首先概述了氢键的静电相互作用理论。然后以一个典型氢键体系──氢氰酸水的计算过程和结果为例，讨论了从头计算法（ａｂｉｎｉｔｏ）在研究分子间氢键方面的应用，以及此体系氢键相互作用的机理。
In this paper, We first sum up the hydrogen bond electrostatic interaction theory. Then,enumerate calculation course and result of a typical hydroge bond sysems (HCN-H2o) with examples. the application of researching the interaction of intermolecular hydrogen bond with ab initio culculation are discussed and mechanism of the system about hydrogen bond interaction are discussed also.
出处
《成都大学学报（自然科学版）》
1996年第4期21-24,共4页
Journal of Chengdu University（Natural Science Edition）
