STRUCTURES, STABILITIES AND IONIZATION-POTENTIALS OF NA(H2O)N AND NA(NH3)N (N=1-6) CLUSTERS - AN ABINITIO MO STUDY

被引：76

作者：

HASHIMOTO, K ^{[1
]}

HE, S ^{[1
]}

MOROKUMA, K ^{[1
]}

机构：

[1] BEIJING NORMAL UNIV,DEPT CHEM,BEIJING 100875,PEOPLES R CHINA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 1-4期

关键词：

D O I：

10.1016/0009-2614(93)85555-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure and stability of Na(H2O)n and Na(NH3)n (n = 1-6) have been calculated at the HF/3-21G level. For n greater-than-or-equal-to 4 Na(H2O)n is a surface complex, where Na atom tends to be situated on the surface of (H2O)n cluster. Na(NH3)n is an inclusion complex where Na is surrounded by NH3 molecules. Water-water hydrogen bonds play an essential role in stabilizing Na(H2O)n, whereas stabilization by Na-N bond formation is more important for Na(NH)n. Calculated ionization potentials as functions of n can reproduce qualitatively the experimentally found different trends between Na(H2O)n and Na(NH3)n, which are related to the above-mentioned different structural features.

引用

页码：297 / 304

页数：8

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