F_2,Cl_2和Br_2离解能的不同理论水平的比较计算  

Comparative Calculation of Dissociation Energies of F_2.Cl_2 and Br_2 at Different Theoretical Levels

作　　者：何建玲[1] 

机构地区：[1]盐城工学院化学工程系,江苏盐城224003

出　　处：《盐城工学院学报（自然科学版）》2003年第2期30-33,共4页Journal of Yancheng Institute of Technology:Natural Science Edition

摘　　要：用DFT -B3lyp、MP2、CCSD和CCSD(T)方法 ,分别在Lanl2dz、6- 31 1G(d)、6- 31 1 ( 2d)和 6- 31 1 ( 2df)基组下优化计算了F2 、Cl2 和Br2 的离解能。对基组较小、精度较低的方法作大基组下的单点能校正计算。通过与实验值比较揭示了计算准确度与计算方法和基组的关系。The dissociation energies of F_2 .Cl_2 and Br_2 have been calculated by using DFT-B3Lyp and MP2 and CCSD and CCSD(T) methods at Lanl2dz 6-311G(d) 6-311(2d) and 6-311(2df) levels. The correction calculations of single-point energies with larger basis sets have been done for the results with lower levels. The relative accuracies of various methods have been found by comparison of calculated results with experimental values for dissociation energies.

关 键 词：卤素分子 离解能 分子轨道理论 氟 氯 溴 比较计算 DET-B3lyp方法 MP2方法 CCSD(T)方法 

分 类 号：O613.4[理学—无机化学] O641.12[理学—化学]