您当前所在位置: 首页 > 学者
在线提示

恭喜!关注成功

在线提示

确认取消关注该学者?

邀请同行关闭

只需输入对方姓名和电子邮箱,就可以邀请你的同行加入中国科技论文在线。

真实姓名:

电子邮件:

尊敬的

我诚挚的邀请你加入中国科技论文在线,点击

链接,进入网站进行注册。

添加个性化留言

已为您找到该学者16条结果 成果回收站

上传时间

2006年06月07日

【期刊论文】"Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method

江元生, Haibo Ma, Chungen Liu, a) and Yuansheng Jiangb)

J. Chem. Phys., Vol. 120, No.19, 15 May 2004,-0001,():

-1年11月30日

摘要

We have carried out density matrix renormalization group calculations on the T1 state of linear polyenes applying the Pariser-Parr-Pople (PPP) Model. The geometry optimization for the polyene oligomers C2nH2n12 (n54,5,6,...,15) shows that the S0 to T1 excitation region is composed of a soliton-antisoliton pair located symmetrically away from the center of the chain and leads to singleand double-bond interconversions in between. The distance between the soliton and antisoliton centers in T1 state changes with the length of the chain, contradictory to earlier conclusions obtained with PPP-SDCI or ab initio SCI methods. The inconsistency most possibly comes from the insufficient consideration of the electron correlations in small-scale CI methods.

合作学者

  • 江元生 邀请

    南京大学,江苏

    尚未开通主页