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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.
The bond dissociation energies for dissociating nitrogen dioxide in the molecules NH2NO2, CH3NNO2, (CH3) 2NNO2 and RDX were calculated using B3LYP, B3PW91, B3P86 and CCSD with different size basis sets and CBS-Q method. The results show that the bond dissociation energies can not be calculated by B3LYP, B3P86 and CBS-Q, but the bond dissociation energies calculated by CCSD and B3PW91 can be calculated in good agreement with the experimental data. The computational time-consuming is much less than the CCSD method, so the authors consider the B3PW91 and 6-31G (d) basis sets as a way to calculate the bond dissociation energies of these nitramine molecules.