四川大学学报（自然科学版）
四川大學學報（自然科學版）
사천대학학보（자연과학판）
JOURNAL OF SICHUAN UNIVERSITY（NATURAL SCIENCE EDITION）
2006年
4期
859-863
,共5页
邵菊香%程新路%杨向东%葛素红
邵菊香%程新路%楊嚮東%葛素紅
소국향%정신로%양향동%갈소홍
键离解能%密度泛函%单双族耦合理论方法%二甲硝胺
鍵離解能%密度汎函%單雙族耦閤理論方法%二甲硝胺
건리해능%밀도범함%단쌍족우합이론방법%이갑초알
Bond dissociation energy%Bond length%Dimethylnitramine
引用密度泛函(B3LYP)和单双族耦合理论方法(CCSD)和配合3-21G(d),6-31G(d),6-31+G(d),6-311G(d,p)and cc-pVDZ基组计算二甲硝胺含能材料的(CH3)2N-NO2键的键离解能.将计算的键离解能与实验值比较,我们发现B3LYP计算方法不能计算出满意的键离解能,而CCSD/cc-pVDZ方法能够为二甲硝胺计算出与实验值吻合的很好的N-NO2键的键离解能.因此,当设计和合成新的含能材料时,如果需要计算二甲硝胺的(CH3)2N-NO2键的键离解能,我们推荐用CCSD/cc-pVDZ方法.
引用密度汎函(B3LYP)和單雙族耦閤理論方法(CCSD)和配閤3-21G(d),6-31G(d),6-31+G(d),6-311G(d,p)and cc-pVDZ基組計算二甲硝胺含能材料的(CH3)2N-NO2鍵的鍵離解能.將計算的鍵離解能與實驗值比較,我們髮現B3LYP計算方法不能計算齣滿意的鍵離解能,而CCSD/cc-pVDZ方法能夠為二甲硝胺計算齣與實驗值吻閤的很好的N-NO2鍵的鍵離解能.因此,噹設計和閤成新的含能材料時,如果需要計算二甲硝胺的(CH3)2N-NO2鍵的鍵離解能,我們推薦用CCSD/cc-pVDZ方法.
인용밀도범함(B3LYP)화단쌍족우합이론방법(CCSD)화배합3-21G(d),6-31G(d),6-31+G(d),6-311G(d,p)and cc-pVDZ기조계산이갑초알함능재료적(CH3)2N-NO2건적건리해능.장계산적건리해능여실험치비교,아문발현B3LYP계산방법불능계산출만의적건리해능,이CCSD/cc-pVDZ방법능구위이갑초알계산출여실험치문합적흔호적N-NO2건적건리해능.인차,당설계화합성신적함능재료시,여과수요계산이갑초알적(CH3)2N-NO2건적건리해능,아문추천용CCSD/cc-pVDZ방법.
Bond dissociation energy (BDE) for removal of the nitrogen dioxide moiety in dimethylnitramine is computed using one of the density functional theory (B3LYP) and single and double coupled-cluster excited (CCSD) methods, with the 3-21G(d), 6-31G(d), 6-31 + G(d) , 6-311G(d, p)and cc-pVDZ basis sets. By comparing the computed BDE and experimental result, we find that,although the B3LYP method is unable to give a good result of BDE, CCSD/cc-pVDZ is able to yield the satisfactory BDE value. We recommend the CCSD coupled cluster method with cc-pVDZ basis set as a reliable method of computing BDE for dimethylnitramine.
