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| DF分子基态(x~1∑~+)的量子化学从头计算 | |
| 引用本文： | 庞礼军,汪荣凯,令狐荣锋,徐梅,沈光先,杨向东.DF分子基态(x~1∑~+)的量子化学从头计算[J].贵州师范大学学报(自然科学版),2006,24(4):64-67. |
| 作者姓名： | 庞礼军 汪荣凯 令狐荣锋 徐梅 沈光先 杨向东 |
| 作者单位： | 1. 贵州师范大学,理学院,贵州,贵阳,550001;武汉大学,国际软件学院,湖北,武汉,430072 2. 贵州师范大学,理学院,贵州,贵阳,550001 3. 四川大学,原子与分子物理研究所,四川,成都,610065 |
| 基金项目： | 国家自然科学基金 , 贵州省教育厅自然科学重点项目 , 中国物理教育学会科研基金 |
| 摘 要： | 用ab in itio计算方法:CCSD(T)/6-311++G**,CCSD(T)/cc-pvdz,QC ISD(T)/6-311++G**,QC ISD(T)/cc-pvdz,对DF分子的基态进行优化计算,优化的平衡间距分别为0.091 599 872nm,0.091 971495nm,0.091 623 623nm,0.091 978 183nm,与实验值0.091 694 000nm基本吻合,误差小于0.000 28。采用标准Murrell—Sorb ie函数用非线性最小二乘法拟合,得到了DF分子势能函数的解析表达式,通过De、a1、a2、a3计算出力常数及光谱常数,计算数据与实验数据吻合得相当好。 |
| 关 键 词： | DF分子 基态 量子化学从头计算 |
| 文章编号： | 1004-5570（2006）04-0064-04 |
| 收稿时间： | 2006-07-05 |
| 修稿时间： | 2006年7月5日 |
Quantum chemistry ab initio and the ground state (x1∑+)of DF |
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| PANG Li-jun,WANG Rong-kai,LINGHU Rong-feng,XU Mei,SHEN Guang-xian,YANG Xiang-dong.Quantum chemistry ab initio and the ground state (x1∑+)of DF[J].Journal of Guizhou Normal University(Natural Sciences),2006,24(4):64-67. | |
| Authors: | PANG Li-jun WANG Rong-kai LINGHU Rong-feng XU Mei SHEN Guang-xian YANG Xiang-dong |
| Institution: | 1. School of Physics and Chemistry, Guizhou Normal University, Guiyang, Guizhou 550901, China ; 2. International School of Software, Wuhan University, Wuhan, Hubei 430072, China; 3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan ,610365, China |
| Abstract: | The equilibrium structure and dissociation energy of DF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311 G** and cc-pvdz basis set.The equilibrium nuclear distance is in good argeement with experiment data.The analytic potential energy function of DF at the ground state is derived by least square fitting to the MurrellSorbie function,and the force constants and the optical constants are calculated.The calculating results are in good agreement with the experiment data. |
| Keywords: | DF molecule ground state ab initio |
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