【摘 要】
：
用INDO系列方法研究C80n(D2,Ih)的Jahn-Teller畸变,表明C80(D2)比C80(Ih)稳定,与实验一致;C80n(D2)未发生Jahn-Teller畸变, C80n(Ih)的部分离子发生明显的Jahn-Teller畸变,电
论文部分内容阅读
用INDO系列方法研究C80n(D2,Ih)的Jahn-Teller畸变,表明C80(D2)比C80(Ih)稳定,与实验一致;C80n(D2)未发生Jahn-Teller畸变, C80n(Ih)的部分离子发生明显的Jahn-Teller畸变,电荷对C80(Ih)稳定性有显著影响.首次计算其电子光谱,不仅得到C80(D2)与实验一致的吸收峰,还预测了C80n(D2,Ih)的电子光谱,对电子跃迁进行理论指认.C80n(D2)光谱与C80(D2)相比发生吸收峰红移,而C80n(Ih)光谱与C80(Ih)相比发生吸收峰兰移,其原因是C80n(D2)的LUMO-HOMO能隙比C80(D2)小,而C80n(Ih)的能隙则比C80(Ih)的能隙大.
其他文献
Amino acids are the building blocks to build peptides and proteins. Recent development in peptide synthesis has however enabled us to mimic this natural process
The convergence rate of the power inversion (PI) algorithm is quite sensitive to the power of the interference with the used fixed parameters in the PI algorith
In order to investigate the inhibitory effect of matrine on the expression of prostate specific antigen (PSA) and. Androgen receptor (AR) in prostate cancer cel
Co-55 (t1/2=17.53 h) was produced by 150 μA irradiation of a natural nickel target using 15 MeV protons. It was separated from the irradiated target material b
The linear variable separation approach is successfully extended to (1+ 1)-dimensional Korteweg-de Vries (KdV) type models related to Schrodinger system. Some s
A new monolithic Ni/CeO2-ZrO2/γ-Al2O3 catalyst for combined partial oxidation and CO2 reforming of methane was prepared. The result shows that the addition of
Phenylalkanes with carbon numbers between 16 and 19,characterized by the main carbon-18,have been identified in the mod-em sediments collected from gas hydrate
Steiner connected dominating set (SCDS) is a generalization of the famous connected dominating set problem,where only a specified set of required vertices has t
The electronic structures of QHS and DQHS were completely optimized and calculated by B3LYP density functional theory at the 6-31g* level.The relationship betwe