The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods  

作　　者：邵菊香 程新路 杨向东 何碧 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [2]Center of Laboratory, Yibin University, Yibin 644007, China [3]Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China

出　　处：《Chinese Physics B》2006年第2期329-333,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics （Grant Nos 10376021, 10274055）.

摘　　要：By using the density functional theory （B3LYP） and four highly accurate complete basis set （CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M）ab initio methods, the X（C, N, O）-NO2 bond dissociation energies （BDEs） for CH3NO2, C2H3NO2, C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 （CH3）2NNO2 are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy （BDE）; however, all four CBS models are generally able to give reliable predication of the X（C, N, O）-NO2 BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered, Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.By using the density functional theory （B3LYP） and four highly accurate complete basis set （CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M）ab initio methods, the X（C, N, O）-NO2 bond dissociation energies （BDEs） for CH3NO2, C2H3NO2, C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 （CH3）2NNO2 are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy （BDE）; however, all four CBS models are generally able to give reliable predication of the X（C, N, O）-NO2 BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered, Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.

关 键 词：bond dissociation energy B3LYP CBS models nitro compound 

分 类 号：O56[理学—原子与分子物理]