详细信息
SiC(X^3Ⅱ)的结构与势能函数的从头计算
The abinitio calculation on the structure and potential energy function of the ground state of the SiC(X^3Ⅱ)molecule
文献类型:期刊文献
中文题名:SiC(X^3Ⅱ)的结构与势能函数的从头计算
英文题名:The abinitio calculation on the structure and potential energy function of the ground state of the SiC(X^3Ⅱ)molecule
作者:蒋利娟[1];孔素真[2];王凤产[3];胡晓斌[1]
第一作者:蒋利娟
机构:[1]新乡学院物理与电子工程学院;[2]河南牧业经济学院;[3]河南师范大学物理与电子工程系
第一机构:新乡学院物理与电子工程学院
年份:2015
卷号:31
期号:4
起止页码:328-332
中文期刊名:分子科学学报:中英文版
收录:CSTPCD;;北大核心:【北大核心2014】;CSCD:【CSCD_E2015_2016】;
基金:国家自然科学基金资助项目(10774039);河南省基础与前沿技术研究计划项目(132300410007);河南省高校科技创新人才项目(14HASTIT044);河南省教育厅科学技术研究重点项目(14A140030);新乡学院"理论物理"重点学科建设资助项目
语种:中文
中文关键词:SiC;基态;分子平衡结构;分析势能函数;光谱参数
外文关键词:SiC; ground state; molecular equilibrium structure; analytical potential energy function; spectroscopic parameter
摘要:应用密度泛函理论B3LYP和B3P86以及组态相互作用方法 CCSD,CCSD(T),QCISD和QCISD(T),采用6-311g,6-311G(df),6-311+G(d,p),6-311++G(3df,3pd),aug-cc-pvdz和D95(d)多种基组,优化计算了SiC分子的平衡结构和能量.通过优化计算结果和实验数据R=0.171 82nm进行对比,选择B3LYP/6-311G(df),CCSD/6-311G(df)和QCISD/6-311G(df)方法对SiC(X3Ⅱ)分子进行单点能扫描,同时计算其光谱参数(Be,αe,ωe,ωexe)和力常数(f2,f3,f4),这些计算结果与实验数值相吻合,为研究SiC/SiC复合材料提供了理论数据参考.
Using density functional method B3LYP、B3P86and configuration interaction method CCSD,CCSD(T),QCISD,QCISD(T),using 6-311G(df),6-311++G(d,p),6-311++G(3df,3pd),aug-ccpvdz and D95(d)basis sets,the geometric structures and the energies of SiC have been calculated.By comparing the calculated results with experimental data R=0.171 82 nm,the potential energy surface of the ground state of SiC molecule is scanned using B3LYP/6-311G(df),CCSD/6-311G(df),QCISD/6-311G(df)method,the potential energy curve of the ground state of SiC molecule is obtained by least square fitting to the Murrell-Sorbie potential energy function.The spectroscopic parameters(Be,αe,ωe,ωexe)and force constants(f2,f3,f4)are calculated and compared with experimental results.These data provide theoretical reference for studying SiC/SiC composite materials.
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