【摘 要】
：
Although the electronic ground states for Zn2,Cd2,and Hg2 have been studied in recent years,the spin-orbit coupling was corrected in perturbation form or ev
【机 构】
：
Shaanxi Normal Univ,Sch Chem & Chem Engn,Key Lab Macromol Sci Shaanxi Prov,Xian 710062,Shaanxi,Peopl
论文部分内容阅读
Although the electronic ground states for Zn2,Cd2,and Hg2 have been studied in recent years,the spin-orbit coupling was corrected in perturbation form or even not considered1-6.However,the spin-orbit coupling of Zn2,Cd2,and Hg2 is significant,so we use CFOUR package(http://www.cfour.de.)to study the potential curves of electronic ground states for Zn2,Cd2,and Hg2 with spin-orbit coupling included in the post-HF iteration calculations.All the calculations are based on the two component relativistic effective core potentials and matched basis sets,so the spin-orbit coupling is just considered in the CCSD(T)calculations.Obviously,this treatment of spin-orbit coupling is rather efficient.And the results of equilibrium bond lengths,harmonic frequencies and dissociation energies etc for Zn2,Cd2,and Hg2 are rather reasonable compared to available experimental results.
其他文献
我们在美声演唱学习的过程中,身体就是我们自身的乐器,要在这一相对抽象的乐器中寻找一种稳定、平衡、协调的发声方法,从而获得一个美妙、动听、轻松地声音,这是我们声乐工作
Solar power utilization plays an important role in turning energy systems towards sustainability.The dye-sensitized solar cell is the only solar cell that m
思维导图作为一种系统化的工具,可以同时调动起学生的逻辑思维能力与想象力,使学生围绕一个核心主题层层递进的同时对细节进行全面展开,并将原本抽象的主题一层层落实到具体
Dimeric(RuPz)2 complex,modeling experimentally known dimers of(RuPor)2 and(RuPc)2,as well as its monomeric RuPz have been investigated using density functio
均相手性催化近年来获得巨大的成功，并已在精细化工和制药领域获得重要应用。相比之下，基于过渡金属表面催化活性的多相手性催化仍处在探索阶段。以金属表面吸附助剂辛可宁
钙钛矿型SrTiO3基材料是目前报道的性能最好的n型氧化物热电材料之一。对于SrTiO3基热电材料来说，La元素的研究已经比较成熟，但单掺 La的SrTiO3基陶瓷仍然具有电导率随温度升高
钢琴演奏是一门以听觉为主的艺术,演奏者要想提高演奏技能,必须注重听觉联想能力的提升。本文分析了听觉联想在钢琴演奏中的作用,并在此基础上提出了提升听觉联想能力的策略
We use molecular dynamics simulations to study the structure anddynamics of CO2 inside carbon nanotubes(CNT)and ionic liquid BMIMPF6,and provide a full pict
超级卤素是以超卤素为配体搭建的比超卤素电子亲和势还要高的特殊团簇，由于它们可以表现出超高的电子亲和势、有强的氧化性，因此受到广泛关注。本文研究了含过渡金属Sc的一