1997 Polanyi Award Lecture - Why are there atoms in chemistry?

被引:80
作者
Bader, RFW [1 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1998年 / 76卷 / 07期
关键词
atom; action principle; atoms in molecules; functional groups;
D O I
10.1139/cjc-76-7-973
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Dalton made a bold assumption in his atomic hypothesis by stating that atoms retained their mass and their identity in chemical combination. Its vindication had to await Rutherford's nuclear model of the atom. The continuing evolution of chemistry led to the realization that atoms exhibit not only a unique mass but also characteristic additive properties, thereby making it possible to recognize their presence in a molecule and to predict the molecule's static and reactive properties. The theoretical vindication of the model of a functional group as the carrier of chemical information had to await the work of Feynman and Schwinger. Their generalization of physics leads to a unique definition of an atom as an open quantum system and makes possible the renormalization that is required to account for the shea-range nature of the forces that enable one to identify a given group in any environment. The lecture will demonstrate that the proper open systems predicted by the quantum action principle define the atom and that this definition accounts for the retention of an atom's chemical identity by enabling one to replace the quantum mechanical observables for force and energy with dressed, real space density distributions whose forms parallel the transferable topology of the electron density distribution.
引用
收藏
页码:973 / 988
页数:16
相关论文
共 42 条
[1]  
Bader R. F. W., 1969, Int. J. Quantum Chem, V3, P327, DOI DOI 10.1002/QUA.560030308
[2]   QUANTUM TOPOLOGY OF MOLECULAR CHARGE-DISTRIBUTIONS .1 [J].
BADER, RFW ;
ANDERSON, SG ;
DUKE, AJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (06) :1389-1395
[3]   Interdeterminancy of basin and surface properties of an open system [J].
Bader, RFW ;
Martín, FJ .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1998, 76 (03) :284-291
[4]   TRANSFERABILITY OF ATOMIC PROPERTIES AND THE THEOREM OF HOHENBERG AND KOHN [J].
BADER, RFW ;
BECKER, P .
CHEMICAL PHYSICS LETTERS, 1988, 148 (05) :452-458
[5]   Properties of atoms in molecules: Atoms under pressure [J].
Bader, RFW ;
Austen, MA .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (11) :4271-4285
[6]   PROPERTIES OF ATOMS IN MOLECULES - ADDITIVITY AND TRANSFERABILITY OF GROUP POLARIZABILITIES [J].
BADER, RFW ;
KEITH, TA ;
GOUGH, KM ;
LAIDIG, KE .
MOLECULAR PHYSICS, 1992, 75 (05) :1167-1189
[7]   CHEMISTRY AND THE NEARSIGHTED NATURE OF THE ONE-ELECTRON DENSITY-MATRIX [J].
BADER, RFW .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (04) :409-419
[8]   ATOMIC THEOREMS [J].
BADER, RFW ;
POPELIER, PLA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1993, 45 (02) :189-207
[9]   PARTITIONING AND CHARACTERIZATION OF MOLECULAR CHARGE DISTRIBUTIONS [J].
BADER, RFW ;
BEDDALL, PM ;
CADE, PE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (13) :3095-+
[10]   PRINCIPLE OF STATIONARY ACTION AND THE DEFINITION OF A PROPER OPEN SYSTEM [J].
BADER, RFW .
PHYSICAL REVIEW B, 1994, 49 (19) :13348-13356