Photo-induced bond breaking in the S8 ring:: an ab initio molecular-dynamics simulation

被引：25

作者：

Shimojo, F ^{[1
]}

Hoshino, K

Zempo, Y

机构：

[1] Hiroshima Univ, Fac Integrated Arts & Sci, Higashihiroshima 7398521, Japan

[2] Sumitomo Chem Co Ltd, Tsukuba, Ibaraki 3003266, Japan

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 11期

关键词：

D O I：

10.1088/0953-8984/10/11/001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The microscopic mechanism of the recently observed bond breaking in the S-8 ring illuminated by a pulsed laser is investigated by means of an ab initio molecular-dynamics simulation. It is found that a bond in the S-8 ring is easily broken immediately after an electron in the highest occupied molecular orbital is excited to the lowest unoccupied molecular orbital. From the time dependence of the eigenvalues and the wave functions obtained by the simulation, it is established that the bond breaks in order to stabilize the anti-bonding states occupied by the excited electron.

引用

页码：L177 / L182

页数：6

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