密度泛函理论计算Kubas作用:V(H_2)_n^+(n=1～6)的吸附能  

Accuracy of Density Functional Theory on the Kubas Interaction: the Adsorption Energies of V(H_2)_n^+(n =1～6)

作　　者：郝爱琴[1] 贾建峰[2] 

机构地区：[1]山西师范大学分析测试中心,山西临汾041004 [2]山西师范大学化学与材料科学学院,山西临汾041004

出　　处：《山西师范大学学报（自然科学版）》2014年第2期68-76,共9页Journal of Shanxi Normal University(Natural Science Edition)

基　　金：教育部科技重点项目(212022);教育部高等学校博士点专项基金(20111404120001)

摘　　要：采用Gaussian 09和DMol3软件在不同方法下对V(H2)+n(n=1~6)的结构与H2的连续吸附能进行了理论计算,并与实验结果进行了比较.所有方法下的优化结构都很相似.应用Gaussian 09软件包时,在我们所考虑的15种密度泛函方法中,3种泛函TPSS、CAM-B3LYP和PBE1PBE在计算连续吸附能时最为准确可靠,WB97XD也能得到较好的结果,B3LYP的计算结果仅次于WB97XD.微扰理论的MP2方法与实验值相差很大.零点能校正对吸附能影响较大,但基组重叠误差校正对吸附能的影响较小.应用Dmol3软件时,最好的结果由B3LYP/DNP方法得到.The structures and successive hydrogen adsorption energies of V（H2）＋n（n =1 ～6） were theoretically investigated by using different density functional theory methods with Gaussian09 and DMol3package.The calculation results were compared with experimental results.Among all fifteen DFT methods considered,TPSS,CAM-B3LYP and PBE1PBE methods gave out the most reliable adsorption energies,which agreed well with the experimental results.The WB97XD methods also could give reliable results.The reliability of B3LYP was lower than that of WB97XD for V（H2）＋n（n =1 ～6）.The results of perturbation theory MP2 deviated from the experimental results distinctly.Zero point energies had great impact on the hydrogen adsorption energies,while basis set superposition error nearly could be ignored in our calculations.For DMol3package,the best results were obtained with B3LYP/DNP method.

关 键 词：密度泛函理论 Kubas相互作用 零点能 基组重叠误差 

分 类 号：O641.3[理学—物理化学]