分子间相互作用的量子化学研究方法3.PDF

第 11 卷 第 3 期 化　学　进　展 V o l. 11 N o. 3 1999 年 8 月 PRO GR ESS IN CH EM ISTR Y A ug. , 1999 分子间相互作用的量子化学研究方法3 3 3 3 3 朱维良　蒋华良 　陈凯先 　嵇汝运 ( 中国科学院上海药物研究所　上海 200031) 曹　阳 (苏州大学化学系　苏州 215006) 摘　要　分子间相互作用是一类十分重要的作用, 这类作用的实验和理论研究越来越 受到化学家、生物学家、材料科学家等的重视。本文综述了这种相互作用的量子化学研究现 状和特点, 主要集中于常见的 3 种量子化学方法。并对该领域的研究前景作了展望。 关键词　分子间相互作用　超分子　量子化学 Quan tum Chem istry Ca lcula tion M ethods of the In term olecular In teraction s Z hu W eiliang　 J iang H ua liang 　 Chen K a ix ian 　 J i R uy un (State Key L abo rato ry of D rug R esearch , Shanghai In stitu te of M ateria M edica , Ch inese A cadem y of Sciences, Shanghai 200031, Ch ina) Cao Y ang ( , , 215006) D epartm en t of Chem istry Suzhou U n iversity Suzhou Abstract　T he in term o lecu lar in teraction is of im po rtance in chem istry, b io logy and . , , m aterials science Chem ists b io logists m aterials scien tists now pay m o re atten tion to the experim en tal and theo retical investigation s of th is k ind of in teraction. In th is review , the characteristics and featu res of the investigation fo r in term o lecu lar in teraction s w ere in troduced, m ain ly focu sing on th ree p ractical com pu tational m ethods, and a perspective in th is research field w as also discu ssed. Key words 　in term o lecu lar in teraction s; superm o lecu les; quan tum chem istry