The excited states and vibrational frequencies of BLi2e(e=0,+1,-1) clusters

被引：0
|
作者：
Zhang, HB [1 ]
Tian, AM [1 ]
Yan, GS [1 ]
机构：
[1] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China
来源：
CHINESE CHEMICAL LETTERS | 1995年 / 6卷 / 04期
关键词：
D O I：
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In the present work, 16 states for BLi2, BLi2+ and BLi2- are found first. Their geometrical structures are determined by energy gradient method, using a double-zeta plus polarization(DZP) basis seta and a diffuse(s, p) basis wt having exponents of 0.0315 is added to them B atom. The correlation energy obtained for each state is considered with the configuration interaction(CM) technique. The normal vibrational frequencies are performed using numerical method.. The states (3)Pi (z), (1)Delta (z,) B-1(1) and B-1(2) for BLi2+ are transition states. The state (1)Delta (z) for BLi2- is unstable. Other states-are stable.
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页码：357 / 360
页数：4
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