Theoretical study on cooperative and extra-additive behavior of hydrogen-bonded clusters

被引：0

作者：

Tang, JH ^{[1
]}

Chen, PL ^{[1
]}

Zhen, Z ^{[1
]}

Liu, XH ^{[1
]}

机构：

[1] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100101, Peoples R China

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY | 2001年 / 44卷 / 04期

基金：

中国国家自然科学基金;

关键词：

hydrogen-bonded; DF methods; non-additive or cooperative behavior;

D O I：

10.1007/BF02879812

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The stabilization energy Delta E(n) and four typical properties of hydrogen bond F-H . . .F in chain-like and cyclic (HF)(n) clusters (n = 1-5) have been calculated using MP2 and three DF levels of theory with the Gaussian 98 program, and 6-31 ++G** bases set. The results demonstrate that the extra-additive or cooperative behavior in (HF)(n) clusters is very obvious. In addition, we studied much larger chain-like (HF)(n) (n = 6, 9, 12, 18, 24) clusters using one of these DF methods.

引用

页码：381 / 386

页数：6

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