典型文献
High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy
文献摘要：
The standard enthalpy of formation is an important predictor of the reaction heat of a chemical reaction.In this work,a high-precision method was developed to calculate accurate standard enthalpies of formation for polycyclic aromatic hydrocarbons based on the general connectivity based hierarchy(CBH)with the discrete correction of atomization energy.Through a comparison with available experimental findings and other high-precision computational results,it was found that the present method can give a good description of enthalpy of formation for polycyclic aromatic hydrocarbons.Since CBH schemes can broaden the scope of application,this method can be used to investigate the energetic properties of larger polycyclic aromatic hydrocarbons to achieve a high-precision calculation at the CCSD(T)/CBS level.In addition,the energetic properties of CBH fragments can be accurately calculated and integrated into a database for future use,which will increase computational efficiency.We hope this work can give new insights into the energetic properties of larger systems.
文献关键词：
中图分类号：
作者姓名：
Zihan Xu;Huajie Xu;Lu Liu;Rongpei Jiang;Haisheng Ren;Xiangyuan Li
作者机构：
School of Chemical Engineering,Sichuan University,Chengdu 610065,China;Beijing Institute of Aerospace Testing Technology,Beijing 100074,China;Engineering Research Center of Combustion and Cooling for Aerospace Power Ministry of Education,Chengdu 610065,China
文献出处：
引用格式：
[1]Zihan Xu;Huajie Xu;Lu Liu;Rongpei Jiang;Haisheng Ren;Xiangyuan Li-.High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy)[J].化学科学与工程前沿,2022(12):1743-1750
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B类：
High,precision,standard,enthalpy,formation,polycyclic,aromatic,hydrocarbons,predicting,from,general,connectivity,hierarchy,discrete,correction,atomization,energy,important,predictor,reaction,heat,chemical,In,this,work,high,method,was,developed,enthalpies,CBH,Through,comparison,available,experimental,findings,other,computational,results,found,that,present,can,give,good,description,Since,schemes,broaden,scope,application,be,used,investigate,energetic,properties,larger,achieve,calculation,CCSD,CBS,level,addition,fragments,accurately,calculated,integrated,into,database,future,which,will,increase,efficiency,We,hope,new,insights,systems
AB值：
0.507471
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