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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (3): 308-311. 上一篇    

研究论文

Counterpoise技术和He-H2O配合物的平衡几何

李志儒;陶福明;潘毓刚;吴迪;栾图;封继康;孙家钟   

  1. 吉林大学化学系;加州州立大学化学系;波士顿学院化学系
  • 发布日期:1998-03-15

Counterpoise procedure and equilibrium geometry of He-H2O complex

LI ZHIRU;TAO FUMING;PAN YUGANG;WU DI;LUAN TU;FENG JIKANG;SUN JIAZHONG   

  • Published:1998-03-15

PDF

486

被引次数

1

在得到MP4, SCF的关于总能量及结合能的四个势能面的基础上,着重分析了电子相关作用, 消除基函数超位误差的Counterpoise(CP)技术对van der Waals配合物He-H2O的平衡几何的影响并得到了更精确的平衡几何预测。

关键词: 水, 络合物, 氦, 势能面, 平衡几何

According to four potential energy surfaces of MP4 and SCF with/without counterpoise (CP) procedure, the influence of electronic correlation effect and CP to remove the superposition errors on the equilibrium geometry of He-H2O complex is discussed and accurate equilibrium geometry of He-H2O is obtained. It is shown that the applications of both electronic correlation and CP are necessary in the calculations of weak van der Waals complex, by means of effective basis set.

Key words: WATER, COMPLEX COMPOUNDS, HELIUM, POTENTIAL ENERGY SURFACES

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