Challenging chemical concepts through charge density of molecules and crystals

被引:32
作者
Gatti, Carlo [1 ]
机构
[1] CNR ISTM Ist Sci & Tecnol Mol, I-20133 Milan, Italy
基金
新加坡国家研究基金会;
关键词
AVERAGED FERMI HOLES; EXPERIMENTAL ELECTRON-DENSITY; O HYDROGEN-BONDS; METAL-METAL; X-RAY; TOPOLOGICAL ANALYSIS; WAVE-FUNCTIONS; REACTION PATHS; C-H...O; AGOSTIC INTERACTIONS;
D O I
10.1088/0031-8949/87/04/048102
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Narrating my scientific career, I show in this paper how, starting as a computational and theoretical chemist, I got naturally involved with x-ray crystallographers because of the common interest in charge density and in the study of chemical bonds based on such an observable. The tools I devised and the conceptual developments I made to facilitate a profitable encounter between x-ray charge density and computational chemistry researchers are illustrated, with a special focus on the proposal and applications of the Source Function concept.
引用
收藏
页数:38
相关论文
共 191 条
  • [1] On the possibility of kinetic energy density evaluation from the experimental electron-density distribution
    Abramov, YA
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1997, 53 : 264 - 272
  • [2] Secondary interactions and bond critical points in ionic crystals
    Abramov, YA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (32) : 5725 - 5728
  • [3] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION
    ALLEN, FH
    BELLARD, S
    BRICE, MD
    CARTWRIGHT, BA
    DOUBLEDAY, A
    HIGGS, H
    HUMMELINK, T
    HUMMELINKPETERS, BG
    KENNARD, O
    MOTHERWELL, WDS
    RODGERS, JR
    WATSON, DG
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT): : 2331 - 2339
  • [4] [Anonymous], 2007, QUANTUM THEORY ATOMS
  • [5] [Anonymous], 1968, Elementary Quantum Chemistry
  • [6] [Anonymous], XD COMPUTER PROGRAM
  • [7] THE ELECTRIC-FIELD GRADIENT AT THE N-NUCLEI AND THE TOPOLOGY OF THE CHARGE-DISTRIBUTION IN THE PROTONATION OF UREA
    ARAY, Y
    GATTI, C
    MURGICH, J
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (11) : 9800 - 9806
  • [8] Arfken G.B., 2012, Mathematical Methods for Physicists
  • [9] PROPERTIES OF ATOMS IN MOLECULES - DIPOLE-MOMENTS AND TRANSFERABILITY OF PROPERTIES
    BADER, RFW
    LAROUCHE, A
    GATTI, C
    CARROLL, MT
    MACDOUGALL, PJ
    WIBERG, KB
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) : 1142 - 1152
  • [10] Bonding to titanium
    Bader, RFW
    Matta, CF
    [J]. INORGANIC CHEMISTRY, 2001, 40 (22) : 5603 - 5611