Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

被引：9

作者：

Fang-Pei, Zhang ^{[1
]}

Xin-Lu, Cheng

Zi-Jiang, Liu

Qi-Hong, Lou

Jun, Zhou

Zhi-Jiang, Wang

机构：

[1] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[3] Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China

来源：

JOURNAL OF HAZARDOUS MATERIALS | 2007年 / 147卷 / 1-2期

关键词：

density-functional calculations; bond dissociation energies; dipole moments;

D O I：

10.1016/j.jhazmat.2006.07.080

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G** is found to give the best results, although for the dipole moments of RDX, there is a slightly difference that B3P86/6-31G** is less reliable than B3P86/6-31+G**. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：658 / 662

页数：5

共 50 条

[41] A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies
Li, Hong Zhi
Hu, Li Hong
Tao, Wei
Gao, Ting
Li, Hui
Lu, Ying Hua
Su, Zhong Min
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2012, 13 (07) : 8051 - 8070
[42] The effects of substituent position and orientation on the structures and dipole moments of the cyanocyclohexanes using density functional theory calculations
McNamara, Kyle D.
Zoellner, Robert W.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1170
[43] DENSITY FUNCTIONAL STUDY OF BOND DISSOCIATION ENERGIES IN HIGHLY BROMINATED DIPHENYL ETHERS
Maftei, Dan
Dumitras, Mihai
Isac, Dragos-Lucian
Dirtu, Alin-Constantin
STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA, 2016, 61 (04): : 137 - 146
[44] Calculations of free energies in liquid and solid phases: Fundamental measure density-functional approach
Warshavsky, VB
Song, XY
PHYSICAL REVIEW E, 2004, 69 (06):
[45] Density-functional calculations of prefactors and activation energies for H diffusion in BaZrO3
Sundell, Per G.
Bjorketun, Marten E.
Wahnstrom, Goran
PHYSICAL REVIEW B, 2007, 76 (09)
[46] Relativistic density-functional all-electron calculations of interconfigurational energies of lanthanide atoms
Ren, CY
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (22): : 11073 - 11082
[47] Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory
DiLabio, Gino A.
Koleini, Mohammad
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18):
[48] Dipole moments from atomic-number-dependent potentials in analytic density-functional theory
Dunlap, Brett I.
Karna, Shashi P.
Zope, Rajendra R.
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (21):
[49] Density Functional Calculations on Structures and Ni-CO Bond Dissociation Energies of Ni (CO)n (n = 1 - 4)
State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005, China
不详
Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao, 2006, 7 (1327-1331):
[50] Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies
Wang, Bing
Fu, Yao
Yu, Hai-zhu
Shi, Jing
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2014, 27 (06) : 640 - 646

← 1 2 3 4 5 →