火炸药学报2023，Vol.46Issue(11)：971-983,13.DOI:10.14077/j.issn.1007-7812.202303013
含能材料三种生成热计算方法的比较
A Comparative Study of Three Methods for Calculating Heat of Formation of Energetic Materials
摘要
Abstract
To investigate the accuracy of the currently used three auxiliary methods(atomization energy,equivalent bonding and isodesmic reaction methods)for calculating the heat of formation(HOF)values,the structure optimization and frequency calculations were performed for 160 kinds of novel energetic molecules at the B3LYP/6-311G(d,p)theoretical level.The molecules were subject to single-point energy calculations at the MP2/6-311++G(d,p)theoretical level.The HOF values were calculated using the three commonly used auxiliary reactions(atomization energy method,equivalent bonding method,and atom equivalent method)by extracting thermodynamic values and electronic energies,where the results were compared with the HOF values directly output by the G4(MP2)-6X method,and the regression coefficients were fitted for each method.The linear regression equation was established,which can be used in combination with B3LYP/6-311G(d,p)//MP2/6-311++G(d,p)theoretical level to obtain the calculation accuracy of G4(MP2)-6X method.The enthalpies of formation of 160 kinds of substances at different theoretical levels and enthalpies of formation calculation methods were calculated.The correla-tion of the three methods was found to be:atomization energy method＞equivalent bonding method＞atom equivalent method.关键词
量子化学/含能材料/标准摩尔生成热/原子化能法/原子当量法/等键反应法/G4(MP2)-6XKey words
quantum chemistry/energetic materials/standard molar enthalpy of formation/atomization energies/atomic equivalent/isodesmic reaction/G4(MP2)-6X分类
军事科技引用本文复制引用
刘玥,易平平,林晨晨,刘超,易小艺,何飘..含能材料三种生成热计算方法的比较[J].火炸药学报,2023,46(11):971-983,13.基金项目
国家自然科学基金(No.22005345) （No.22005345）
爆炸科学与技术国家重点实验室(北京理工大学)开放课题(No.KFJJ23-14M) （北京理工大学）
