On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy

被引:4
|
作者
Anisimov, Aleksei A. [1 ,2 ]
Ananyev, Ivan V. [2 ,3 ]
机构
[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Lab Xray Struct Studies, Moscow, Russia
[2] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Quantum Chem Lab, Moscow, Russia
[3] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Quantum Chem Lab, GSP 1, Leninsky prospect 31, Moscow 119991, Russia
基金
俄罗斯科学基金会;
关键词
chemical bond; delocalization; electron density; exchange-correlation energy; QTAIM; topological atom; DENSITY-FUNCTIONAL THEORY; ELECTRON-DENSITY; CRITICAL-POINTS; CHEMICAL-BONDS; DISTANT ATOMS; REAL-SPACE; PATHS; DELOCALIZATION;
D O I
10.1002/qua.27082
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The titled relationship is considered in this paper in terms of the (de)localization phenomenon and its emanation in the positional coordinate space. The similarity between the strength of bonding of a topological atom (in the sense of the population of the corresponding atomic surface) and the delocalization index is discussed. Based on the hypervirial theorem, a scalar one-particle field is suggested to visualize the consequences of (de)localization for the formation of bonding.
引用
收藏
页数:8
相关论文
共 50 条
  • [31] Free Exchange-Correlation Energy of an Electron Quantum Wire
    Sharma, Akariti
    Kaur, Kulveer
    Garg, Vinayak
    Moudgil, R. K.
    2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2017), 2018, 1953
  • [32] REAL-SPACE ANALYSIS OF THE EXCHANGE-CORRELATION ENERGY
    BURKE, K
    PERDEW, JP
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (04) : 199 - 210
  • [33] Total energy equation leading to exchange-correlation functional
    Feng Liu
    Tzu-Chiang Wang
    Science China Physics, Mechanics & Astronomy, 2015, 58 : 1 - 6
  • [34] EASILY IMPLEMENTABLE NONLOCAL EXCHANGE-CORRELATION ENERGY FUNCTIONAL
    LANGRETH, DC
    MEHL, MJ
    PHYSICAL REVIEW LETTERS, 1981, 47 (06) : 446 - 450
  • [35] Total energy equation leading to exchange-correlation functional
    LIU Feng
    WANG TzuChiang
    Science China(Physics,Mechanics & Astronomy), 2015, (05) : 99 - 104
  • [36] Exchange-correlation energy density from virial theorem
    Cruz, FG
    Lam, KC
    Burke, K
    JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (25): : 4911 - 4917
  • [37] Embedded cluster density approximation for exchange-correlation energy
    Huang, Chen
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [38] On the lower bound on the exchange-correlation energy in two dimensions
    Rasanen, E.
    Pittalis, S.
    Proetto, C. R.
    Capelle, K.
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2010, 42 (04): : 1236 - 1238
  • [39] Correct dissociation limit for the exchange-correlation energy and potential
    Gritsenko, Oleg
    Baerends, Evert Jan
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (15) : 3167 - 3177
  • [40] EXCHANGE-CORRELATION ENERGY IN THE SUBBANDS OF SILICON DOPING SUPERLATTICES
    TEO, KH
    MCKINNON, GH
    MCMULLIN, JN
    SCHMIDTWEINMAR, HG
    SUPERLATTICES AND MICROSTRUCTURES, 1988, 4 (03) : 275 - 279