摘要
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（ＭＰ２），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，还结合我们近期研究结果的主要结论讨论了该理论在研究等电子－等自旋，价层等电－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焓方面的应用情况。
The theoretical procedure of the Gaussian-2 Theory has been reviewed in de-tail.This includes the Gaussian-1 Theory,the Gaussian-2 Theory, the simplified Gaussian-2(MP2 and MP3)Theories. Results of these theories have been compared and analyzed.Appli-cations of the G2 on reproducing,assessing,predicting experimental data and the applicationsin the research Of reaction pathways in recent years have been reviewed.The applications ofthe G2 and G2(MP2)energies for the isoelectronic-isogyric,valence isoelectronic-isogyric,iso-gyric and non-isogyric reactions have been discussed according to our recent work.Meanwhile,the G2 prediction of the standard enthalpies of formation at 298K for a number of chemicalspecies we have studied recently has also been included.
出处
《化学进展》
SCIE
CAS
CSCD
1995年第2期128-139,共12页
Progress in Chemistry
关键词
预测
高斯-2理论
标准生成焓
Gaussian-1 Theory
Gaussian-2 Theory
G2(MP2)Theory
G2(MP3)Theory
standard enthalpies of formation
