| 巯基化合物键离解能的密度泛函和CBS-Q方法研究 |
| |
| 引用本文： | 张瑞州,牛芳.巯基化合物键离解能的密度泛函和CBS-Q方法研究[J].平原大学学报,2009(3). |
| |
| 作者姓名： | 张瑞州 牛芳 |
| |
| 作者单位： | 河南科技大学理学院;河南大学文理实验班学院; |
| |
| 基金项目： | 国家自然科学基金(10774039) |
| |
| 摘 要： | 利用密度泛函方法(B3LYP、B3PW91、B3P86、PBE0)结合6-311G**基组和完全基组(CBS-Q)方法计算了15种巯基化合物的键离解能。结果表明,CBS-Q和B3P86是计算巯基化合物键离解能的可靠方法。为了检验非局域BLYP方法是否适合研究巯基化合物的键离解能以及B3P86方法是否对基组敏感,利用BLYP/6-31+G*方法和B3P86方法结合6-31+G*、6-31+G**和6-311+G**基组,计算了7种巯基化合物的键离解能,并将所得结果与实验结果进行了比较,研究发现B3P86方法对基组不敏感。考虑到CBS-Q方法的计算成本和B3P86计算的可靠性,B3P86方法结合适中的或较大的基组可以准确计算巯基化合物中C-SH键的离解能。
|
| 关 键 词： | 密度泛函理论 键离解能 巯基化合物 CBS-Q方法 |
Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory and CBS-Q Method |
| |
| ZHANG Rui-zhou,NIU Fang.Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory and CBS-Q Method[J].Journal of Pingyuan University,2009(3). |
| |
| Authors: | ZHANG Rui-zhou NIU Fang |
| |
| Institution: | 1.College of Science;Henan University of Science and Technology;Luoyang 471003;China;2.College of Arts and Science Experiment Class;Henan University;Kaifeng 475001;China |
| |
| Abstract: | Density functional methods(B3LYP,B3PW91,B3P86,PBE0) and the complete basis set(CBS-Q) method together with 6-311G** basis set are used to estimate the bond dissociation energies(BDEs) for 15 thiol compounds.It is demonstrated that B3P86 and CBS-Q methods are accurate for computing the reliable BDEs for thiol compounds.In order to test whether the non-local BLYP method is general for our study and whether B3P86 method has a low basis sets sensitivity,the BDEs for 7 thiol compounds are also calculated using B... |
| |
| Keywords: | density functional theory bond dissociation energy thiol compounds CBS-Q method |
| 本文献已被 CNKI 等数据库收录！ |
