Comparative study on the intrapair and interpair  correlation energies of two isoelectronic systems HF and Ne

Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (6): 968-971. Previous Articles Next Articles

Original Articles

HF,Ne等电子体系对内对间电子相关能的比较研究

禚淑苹;韦吉崇;陈德展;居冠之

南京大学化学系.南京(210008);配位化学国家重点实验室亚微观固态研究所; 山东师范大学化学系.济南(250014);山东大学晶体材料国家重点实验室

发布日期:2001-06-15

Comparative study on the intrapair and interpair correlation energies of two isoelectronic systems HF and Ne

Zhuo Shuping;Wei Jichong;Chen Dezhan;Ju Guanzhi

Nanjing Univ, Dept Chem.Nanjing(210008);Shandong Normal Univ, Dept Chem.Jinan(250014)

Published:2001-06-15

Abstract

The intrapair and interpair correlation energies of HF molecule and Ne atom are calculated at MP2/6-311 + + G(d) level by using ROHF-OPT1 method of MELD program. The pair correlation energies of these two isoelectronics systems are analyzed and compared. The generality and difference of intrapair and interpair correlation energies between these two isoelectronic system are investigated. One of the results of the comparison shows that the chemical bond of a molecule is one of the important factors to influence the electron correlation energy of the system. Our calculated results for the contribution of triple and quaduple excitations of these two systems indicate that the contribution of the higher-excitation termsis not negligible for the accurate calculations in quantum chemistry.

Key words: HYDROGEN FLUORIDE, NEON, QUANTUM CHEMISTRY

CLC Number:

O641

Cite this article

Zhuo Shuping;Wei Jichong;Chen Dezhan;Ju Guanzhi. Comparative study on the intrapair and interpair correlation energies of two isoelectronic systems HF and Ne[J]. Acta Chimica Sinica, 2001, 59(6): 968-971.

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HF,Ne等电子体系对内对间电子相关能的比较研究

Comparative study on the intrapair and interpair correlation energies of two isoelectronic systems HF and Ne

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