share
Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (11): 1345-1348. Previous Articles Next Articles
Original Articles
殷平;陈先阳;姚天扬;居冠之;李重德;忻新泉
发布日期:
Yin Ping;Chen Xianyang;Yao Tianyang;Ju Guanzhi;Li Zhongde;Xin Xinquan
Published:
Share
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
CLC Number:
O641
Yin Ping;Chen Xianyang;Yao Tianyang;Ju Guanzhi;Li Zhongde;Xin Xinquan. Studies on the intrapair and interpair correlation of electrons of HX[J]. Acta Chimica Sinica, 2000, 58(11): 1345-1348.
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks