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
2006年
5期
1070-1073
,共4页
密度泛函%从头计算%键离解能%硝胺分子
密度汎函%從頭計算%鍵離解能%硝胺分子
밀도범함%종두계산%건리해능%초알분자
density functional theory%ab initio calculation%bond dissociation energy%nitramine molecules
用B3LYP,B3PW91,B3P86,CCSD配合不同大小的基组及CBS-Q方法计算了在分子NH2NO2,CH3NNO2,(CH3)2NNO2和RDX中离解掉二氧化氮的键离解能.通过对键离解能计算结果和实验结果的比较,作者发现由B3LYP,B3P86和CBS-Q不能计算出满意的键离解能,但是,CCSD和B3PW91方法能计算出与实验值吻合较好的键离解能.考虑到由B3PW91计算耗时要比CCSD方法少得多,因此,作者认为由B3PW91,并配合6-31G(d)基组作为计算这些硝胺分子键离解能的方法.
用B3LYP,B3PW91,B3P86,CCSD配閤不同大小的基組及CBS-Q方法計算瞭在分子NH2NO2,CH3NNO2,(CH3)2NNO2和RDX中離解掉二氧化氮的鍵離解能.通過對鍵離解能計算結果和實驗結果的比較,作者髮現由B3LYP,B3P86和CBS-Q不能計算齣滿意的鍵離解能,但是,CCSD和B3PW91方法能計算齣與實驗值吻閤較好的鍵離解能.攷慮到由B3PW91計算耗時要比CCSD方法少得多,因此,作者認為由B3PW91,併配閤6-31G(d)基組作為計算這些硝胺分子鍵離解能的方法.
용B3LYP,B3PW91,B3P86,CCSD배합불동대소적기조급CBS-Q방법계산료재분자NH2NO2,CH3NNO2,(CH3)2NNO2화RDX중리해도이양화담적건리해능.통과대건리해능계산결과화실험결과적비교,작자발현유B3LYP,B3P86화CBS-Q불능계산출만의적건리해능,단시,CCSD화B3PW91방법능계산출여실험치문합교호적건리해능.고필도유B3PW91계산모시요비CCSD방법소득다,인차,작자인위유B3PW91,병배합6-31G(d)기조작위계산저사초알분자건리해능적방법.
The N- NO2 bond dissociation energies for nitramine, methylnitramine, dimethyl-nitramine, and RDX (hexahydro-1, 3, 5-trinitro-s-triazine) are computed using B3LYP,B3PW91, B3P86 three density functional theory and single and double coupled-cluster excited (CC SD) methods combined with many different sized basis sets and CBS-Q methods,. By comparing the computed energy and available experimentalresult, we find that the B3LYP, B3P86 and CBS-Q methods are unable to give a good result of bond dissociation energy, however, the energies generated by CCSD and B3PW91 computational approaches, are generally in good agreement with the experimental value. Moreover, the B3PW91 calculation requires less computational time than CCSD method. Thus, the authors recommend B3PW91 method, as a reliable method of computing the bond dissociation energies for nitramine molecular system, especially, combined with 6-31G(d) basis set.
