密度泛函活性理论中的Rényi熵,Tsallis熵和Onicescu

Click to edit Master title style,Click to edit Master text styles,Second level,Third level,Fourth level,Fifth level,*,*,密度泛函活性理论中的Rnyi熵, Tsallis熵和Onicescu信息能,刘述斌,荣春英,吴泽民,卢天,1 湖南师范大学化学化工学院,资源精细化与先进材料湖南省高校重点实验室,化学生物学及中药分析教育部重点实验室,长沙410081 2 Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USA 3 北京科音自然科学研究中心,北京100022,Profiles of information-theoretic quantities as a function of the HCCH dihedral angle for the ethane molecule (a) the Onicescu information energy of orders 2 ( E 2 ) of C 2 H 6 ; (b) the Shannon entropy of C 2 H 6 ; (c) atomic E 2 values for carbon atoms in C 2 H 6 ; (d) atomic E 2 values for hydrogen atoms in C 2 H 6,物理化学学报,2015,31(11),2057-2063.DOI:10.3866/PKU.WHXB201509183,1,