Universal features of the topological bond properties of the electron density

被引:23
作者
Costales, A [1 ]
Blanco, MA [1 ]
Pendás, AM [1 ]
Mori-Sánchez, P [1 ]
Luaña, V [1 ]
机构
[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
关键词
D O I
10.1021/jp037627z
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
Every pair of atoms can be bonded together showing a variety of different bonding regimes, the internuclear distance being the controlling parameter that decides under which chemical pattern a given pair will act. The type of bond that best describes a given compound is thus a consequence of the equilibrium distances on its main atomic pairs. Therefore, we should act cautiously in extrapolating the typical molecular regime to material science, particularly when high pressures or far from room temperatures are involved.
引用
收藏
页码:2794 / 2801
页数:8
相关论文
共 47 条
[1]   Superconductivity - Putting the squeeze on lithium [J].
Ashcroft, NW .
NATURE, 2002, 419 (6907) :569-+
[2]   STRUCTURES OF CALCIUM DICARBIDE AND URANIUM DICARBIDE BY NEUTRON DIFFRACTION [J].
ATOJI, M ;
MEDRUD, RC .
JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (02) :332-337
[3]   TOWARD A THEORY OF CHEMICAL-REACTIVITY BASED ON THE CHARGE-DENSITY [J].
BADER, RFW ;
MACDOUGALL, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (24) :6788-6795
[4]   PROPERTIES OF ATOMS IN MOLECULES - ELECTROPHILIC AROMATIC-SUBSTITUTION [J].
BADER, RFW ;
CHANG, C .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (08) :2946-2956
[5]   A PHYSICAL BASIS FOR THE VSEPR MODEL OF MOLECULAR-GEOMETRY [J].
BADER, RFW ;
GILLESPIE, RJ ;
MACDOUGALL, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (22) :7329-7336
[6]  
Bader RFW., 1990, ATOMS MOL
[7]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[8]  
BLAHA P, 1999, WIEN97 FULL POTENTIA
[9]   Quantum mechanical cluster calculations of ionic materials: revision 10 of the ab initio Perturbed Ion program [J].
Blanco, MA ;
Pendas, AM ;
Luana, V .
COMPUTER PHYSICS COMMUNICATIONS, 1997, 103 (2-3) :287-302
[10]   ATOMIC AND GROUP ELECTRONEGATIVITIES FROM THE ELECTRON-DENSITY DISTRIBUTIONS OF MOLECULES [J].
BOYD, RJ ;
EDGECOMBE, KE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (13) :4182-4186