中国物理B ›› 2006, Vol. 15 ›› Issue (2): 329-333.doi: 10.1088/1009-1963/15/2/017

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

程新路1, 杨向东1, 邵菊香2, 何碧3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China; (2)Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China;Center of Laboratory, Yibin University, Yibin 644007,China; (3)Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2005-06-04 修回日期:2005-07-14 出版日期:2006-02-20 发布日期:2006-02-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics (Grant Nos 10376021, 10274055).

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

Shao Ju-Xiang (邵菊香)ab, Cheng Xin-Lu (程新路)a, Yang Xiang-Dong (杨向东)a, He Bi (何碧)c   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Center of Laboratory, Yibin University, Yibin 644007, China; c Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2005-06-04 Revised:2005-07-14 Online:2006-02-20 Published:2006-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics (Grant Nos 10376021, 10274055).

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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)--NO$_{2}$ bond dissociation energies (BDEs) for CH$_{3}$NO$_{2}$, C$_{2}$H$_{3}$NO$_{2}$, C$_{2}$H$_{5}$NO$_{2}$, HONO$_{2}$, CH$_{3}$ONO$_{2}$, C$_{2}$H$_{5}$ONO$_{2}$, NH$_{2}$NO$_{2}$ (CH$_{3})_{2}$NNO$_{2}$ 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)--NO$_{2}$ 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

Abstract: 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)--NO$_{2}$ bond dissociation energies (BDEs) for CH$_{3}$NO$_{2}$, C$_{2}$H$_{3}$NO$_{2}$, C$_{2}$H$_{5}$NO$_{2}$, HONO$_{2}$, CH$_{3}$ONO$_{2}$, C$_{2}$H$_{5}$ONO$_{2}$, NH$_{2}$NO$_{2}$ (CH$_{3})_{2}$NNO$_{2}$ 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)--NO$_{2}$ 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.

Key words: bond dissociation energy, B3LYP, CBS models, nitro compound

中图分类号:  (Bond strengths, dissociation energies)

  • 33.15.Fm
31.15.A- (Ab initio calculations) 33.15.Dj (Interatomic distances and angles)