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化学进展 1995, Vol. 7 Issue (02): 128- 前一篇   后一篇

• 综述与评论 •

量子化学的Gaussian-2理论及其应用与化合物的标准生成烩预测

苏克和 C. A.迪凯恩   

  1. （西北工业大学化工系 西安 710072； 东伊利诺斯大学化学系 查尔斯顿 IL 61920）
  • 收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:1995-06-01 发布日期:1995-06-01
  • 通讯作者: 苏克和
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Review of the Gaussian-2 Theory，Its Applications and the Prediction of the Enthalpy of Formation

Su Kehe; Carol A. Deakyne   

  1. (Department of Chemical Engineering, Northwestern Polytechnical University, Xi'an, 710072; Department of Chemistry, Eastern Illinois University, Charleston, IL 61920 USA)
  • Received:1900-01-01 Revised:1900-01-01 Online:1995-06-01 Published:1995-06-01
  • Contact: Kehe Su

本文较为全面地综述了Gaussian-1, Gaussian-2(简称G1,G2)理论以及简化的G2 CMP2 ) ,G2 (MP3)理论，将其主要结果进行了比较分析。关于G2理论的应用，除了较为详细地综述了几年来理论在重现实验数据、评价实验数据、预测实验数据及研究化学反应途径等方面的应用外，还结合我仁近期研究结果的主要结论讨论了该理论在研究等电子一等自旋，价层等电一等旋，等旋及非等旋化学反应的能量计算中的应用情况，以及该理论在预测化合物的标准生成蛤方面的应用情况。

关键词： Gaussian-1;Gaussian-2理论;G2 (MP2)理论;G2(MP3)理论;标准生成焓

The theoretical procedure of the (iaussian一2 Theory has been reviewed in detail. This includes the Gaussian-1 Theory，the Gaussian一2 Theory，the simplified Gaussian-2(MP2 and MP3)Theories. Results of these theories have been compared and analyzed. Applications of the G2 on reproducing，assessing，predicting experimental data and the applications in the research of reaction pathways in recent years have been reviewed. The applications of the G2 and G2 (MP2)energies for the isoelectronic-isogyric，valence isoelectronic-isogyric，isogyric and non-isogyric reactions have been discussed according t6 our recent work. Meanwhile，the G2 prediction of the standard enthalpies of formation at 298K for a number of chemical species we have studied recently has also been included.

Key words: Gaussian-1 Theory;Gaussian-2 Theory;G2 (MP2)Theory;G2 (MP3)Theory;standard enthalpies of formation
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