Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (11): 1345-1348. Previous Articles     Next Articles

Original Articles

HX体系电子对内、对间相关研究

殷平;陈先阳;姚天扬;居冠之;李重德;忻新泉   

  1. 南京大学化学系.南京(210008);南京大学配位化学国家重点实验室.南京 (210008);上海交通大学应用化学系.上海(200030)
  • 发布日期:2000-11-15

Studies on the intrapair and interpair correlation of electrons of HX

Yin Ping;Chen Xianyang;Yao Tianyang;Ju Guanzhi;Li Zhongde;Xin Xinquan   

  1. Nanjing Univ, Dept Chem.Nanjing(210008);Nanjing Univ, Coordinat Chem State Key Lab.Nanjing(210008);Shanghai Jiao Tong Univ, Dept Appl Chem. Shanghai(200030)
  • Published:2000-11-15

The intrapair and interpair correlation energies of electrons of HX (X=Li-F, HBe^+, HBe) have been studied by CISD(configuration interaction with singly and doubly excited configuration)method with 6-311+G^* basis set. It has been found that the electron intrapair and interpair correlation energies are very sensible to orbitals (except the inner orbitals). furthermore, the changes of intrapair and interpair energies of valence electrons are very great in the different element-formed systems. Under the conditions of the same theoretical method and the same basis sets, the number of electrons will affect directly the vlues of interpair correlation energies of electrons. If a system has many electrons, the total electron interpair correlation energy will dominate in the total electron correlation energy. this remine\ds us that we should take the importance of interpair of electrons and the difference of orbitals into consideration while further correcting the caculated result of Post-HF.

Key words: LITHIUM HYDRIDE, HYDROGEN FLUORIDE

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