Electric properties of the linear anions N3-, P3- and As3-

被引：0
|
作者：
Hatzis, A. [1 ]
Maroulis, G. [1 ]
机构：
[1] Univ Patras, Dept Chem, GR-26504 Patras, Greece
来源：
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷
关键词：
N-3(-); P-3(-); As-3(-); quadrupole and hexadecapole moment; dipole polarizability; DFT;
D O I：
暂无
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
We have calculated electric quadrupole and hexadecapole moments and dipole polarizabilities for the symmetric stretching of the linear triatomic anions N-3(-), P-3(-) and As-3(-). Our B3LYP and B3PW91 results for these properties show two different pictures for N-3(-) and the heavier systems P-3(-) and As-3(-).
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页码：1477 / 1481
页数：5
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