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化学进展 1999, Vol. 11 Issue (03): 247- 前一篇   后一篇

• 综述与评论 •

分子间相互作用的量子化学研究方法*

朱维良;蒋华良;陈凯先; 嵇汝运   

  1. （中国科学院上海药物研究所 上海 200031；苏州大学化学系 苏州 215006）
  • 收稿日期:1998-08-01 修回日期:1998-12-01 出版日期:1999-09-24 发布日期:1999-09-24
  • 通讯作者: 蒋华良；陈凯先
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Quantum Chemistry Calculation Methods of the Intermolecular Interactions

Zhu Weiliang;Jiang Hualiang;Chen Kaixian;Ji Ruyun   

  1. (State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica,Chinese Academy of Sciences, Shanghai 200031, China; Department of Chemistry, Suzhou University, Suzhou 215006)
  • Received:1998-08-01 Revised:1998-12-01 Online:1999-09-24 Published:1999-09-24
  • Contact: Jiang Hualiang;Chen Kaixian

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

The intermolecular interaction is of importance in chemistry, biology and materials science. Chemists, biologists, materials scientists now pay more attention to the experimental and theoretical investigations of this kind of interaction. In this review , the characteristics and features of the investigation for intermolecular in teractions were introduced, mainly focusing on three practical computational methods, and a perspective in this research field was also discussed.

Key words: intermolecular interactions, supermolecules, quantum chemistry
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