【摘 要】
：
We have used modified basin-hopping(BH)method and genetic algorithm(GA)to explore the structure of atomic or molecular clusters on a complex potential energ
论文部分内容阅读
We have used modified basin-hopping(BH)method and genetic algorithm(GA)to explore the structure of atomic or molecular clusters on a complex potential energy surface(PES).It is easy to obtain a large number of different low energy structures for a cluster molecule on PES using BH and GA method.The energy distribution of these structures obtained by BH and GA program can effectively describe the characteristic of PES.In order to further confirm the structure information of atomic or molecular clusters,the photoelectron spectra have also been simulated by ab initio calculation.
其他文献
采用密度泛函理论B3LYP方法和6-311+G(d)基组对5个双偶氮蒽醌衍生物分子进行结构优化与频率计算,运用含时密度泛函理论(TD-DFT)对其最稳定构型进行吸收光谱计算,并采用有
The analogy between boron clusters and polycyclic hydrocarbons has emerged as a fascinating concept in chemistry in recent years.Typical examples include B1
灰毡毛忍冬(Lonicera macranthoides Hand-Mazz.)又名大花忍冬、大金银花,为忍冬科忍冬属植物多年生藤本植物,在西南地区大量栽培使用,是金银花的主要商品之一。具有清热解毒、凉风散热的功效。近年来,许多学者对其形态特征、生物学特性、化学成分、药理作用、指纹图谱等进行了大量的研究。但对其在水分胁迫下的生理特性和品质及产量的影响研究还很少。本文通过设置4个水分梯度的田间试验,
The ground state and first singlet excited states of ethylene,so-called N and V states respectively,are studied by means of modern valence bond methods.It i
Au/H similarity is a hot topic in chemistry recently.1-3 Here we report on theoretical prediction of the new members of Au/H analogy family: GaAun and Ga2Au
The structures,stabilities and chemical bonds of NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters have been investigated using density functional th
Group IVB transition metal oxides have numerous technological applications.For example,TiO2 is a typical photocatalyst,ZrO2 is used as solid-oxide fuel cell
本文从培养良好歌唱心理方面入手,对初级程度的声乐演唱者如何培养良好的歌唱心理进行了简要阐述,探讨了歌唱心理是声乐教学活动中的重要环节的问题。
This article starts
站在语言学的角度进行分析,语感所强调的是借助语言对大脑相应感觉器官的刺激,让大脑形成特别的属性反馈,它和直觉相类似,而更加倾向于语言的感受区域发展.在个体发展过程当
基因组印记是一种表观遗传现象，是指来自亲本的等位基因在发育过程中产生专一性表观遗传修饰而使基因表达具有亲本特异性。印记基因表达紊乱会导致哺乳动物胚胎和胎盘的发育异