期刊文献+
共找到4篇文章
< 1 >
每页显示 20 50 100
超价分子中的d轨道 被引量:2
1
作者 陈天阳 范如本 +1 位作者 陈翔宇 崔智昊 《大学化学》 CAS 2016年第2期38-45,共8页
通过对一些典型超价分子进行计算和分析,得出了超价分子"d轨道参与"(即外层d轨道杂化和d-pπ键概念)不尽合理的结论,并提出了能与实验事实相符的解释方法。此外,本文还阐述了计算化学中基组d函数与d轨道的关系:二者并不等价。
关键词 超价分子 D轨道 杂化轨道理论 d-pπ键 极化基组
下载PDF
Bound Polaron in a Quantum Well Under an Electric Field 被引量:4
2
作者 陈伟丽 肖景林 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2006年第5期787-791,共5页
We conduct a theoretical study on the properties of a bound polaron in a quantum well under an electric field using linear combination operator and unitary transformation methods, which are valid in the whole range of... We conduct a theoretical study on the properties of a bound polaron in a quantum well under an electric field using linear combination operator and unitary transformation methods, which are valid in the whole range of electron-LO phonon coupling. The changing relations between the ground-state energy of the bound polaron in the quantum well and the Coulomb bound potential, the electric field strength, and the well width are derived. The numerical results show that the ground-state energy increases with the increase of the electric field strength and the Coulomb bound potential and decreases as the well width increases. 展开更多
关键词 quantum well bound polaron ground-state energy linear combination operator electric field
下载PDF
Influence of the Electric Field on the Properties of the Bound Magnetopolaron in GaAs Semiconductor Quantum Wells 被引量:3
3
作者 单淑萍 肖景林 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2008年第3期438-441,共4页
The influence of the electric field on the properties of the bound magnetopolaron in an infinite-depth GaAs semiconductor quantum well is investigated using the linear-combination operator and the unitary transformati... The influence of the electric field on the properties of the bound magnetopolaron in an infinite-depth GaAs semiconductor quantum well is investigated using the linear-combination operator and the unitary transformation method. The relationships between the polaron's ground state energy and the Coulomb bound potential, electric field, magnetic field, and well-width are derived and discussed. Our numerical results show that the absolute value of the polaron's ground state energy increases as the electric field and the Coulomb bound potential increase, and decreases as the well-width and the magnetic field strength increase. When the well-width is small,the quantum size effect is significant. 展开更多
关键词 quantum well bound magnetopolaron linear combination operator ground state energy
下载PDF
SeH_n/SeH_n^-(n=1~5)的结构、热化学及电子亲合能研究
4
作者 徐文国 白王军 卢士香 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2008年第11期2281-2288,共8页
选用7种不同的密度泛函理论(DFT)方法:B3LYP,BLYP,BHLYP,BP86,B3P86,BPW91,B3PW91,采用全电子的双ζ加极化加弥散函数基组(DZP++),对SeHn/SeHn-(n=1~5)的分子结构、电子亲合能和第一离解能进行了研究.结果表明,SeH/SeH-,SeH2/SeH2-,SeH3... 选用7种不同的密度泛函理论(DFT)方法:B3LYP,BLYP,BHLYP,BP86,B3P86,BPW91,B3PW91,采用全电子的双ζ加极化加弥散函数基组(DZP++),对SeHn/SeHn-(n=1~5)的分子结构、电子亲合能和第一离解能进行了研究.结果表明,SeH/SeH-,SeH2/SeH2-,SeH3/SeH3-,SeH4/SeH4-和SeH5/SeH5-的基态结构分别为C∝v/C∝v,C2v(1A1)/Cs(2A′),Cs(2A1)/C2v(1A1),C2v(1A1)/C4v(2A1),C4v(2A1)/C4v(1A1),其中,B3P86和B3PW91在预测分子结构方面比较好;在电子亲合能方面,BLYP方法预测是最可靠的;BP86方法预测的谐振频率与实验值接近;BHLYP能很好的预测第一离解能. 展开更多
关键词 硒氢化合物 分子结构 电子亲合能 密度泛函理论 双ζ加极化加弥散基组
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部