Everyman's derivation of the theory of atoms in molecules

被引:77
作者
Bader, Richard F. W. [1 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L7L 2T1, Canada
关键词
D O I
10.1021/jp073213k
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
This paper demonstrates that it is straightforward to develop the theory of an atom in a moleculethe extension of quantum mechanics to an open systemby deriving the necessary equations of motion from Schrodinger's equation, followed by a comparison of the predicted properties with experiment to determine the correct boundary condition. Although less fundamental than the variational derivation of the quantum theory of atoms in molecules, this heuristic approach makes the quantum mechanics of an atom in a molecule accessible to "everyman" possessing a knowledge of Schrodinger's equation, aiding its general acceptance by experimental chemists.
引用
收藏
页码:7966 / 7972
页数:7
相关论文
共 36 条
[1]  
ANDERSON JW, UNPUB
[2]   Chemical bonding:: From Lewis to atoms in molecules [J].
Bader, R. F. W. ;
Hernandez-Trujillo, J. ;
Cortes-Guzman, F. .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (01) :4-14
[3]  
Bader R. F. W., 1994, Atoms in Molecules: A Quantum Theory
[4]   The quantum mechanical basis of conceptual chemistry [J].
Bader, RFW .
MONATSHEFTE FUR CHEMIE, 2005, 136 (06) :819-854
[5]   ORIGIN OF ROTATION AND INVERSION BARRIERS [J].
BADER, RFW ;
CHEESEMAN, JR ;
LAIDIG, KE ;
WIBERG, KB ;
BRENEMAN, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (18) :6530-6536
[6]   A comment on "some fundamental problems with zero-flux partitioning of electron densities" [J].
Bader, RFW .
THEORETICAL CHEMISTRY ACCOUNTS, 2002, 107 (06) :381-382
[7]   PRINCIPLE OF STATIONARY ACTION AND THE DEFINITION OF A PROPER OPEN SYSTEM [J].
BADER, RFW .
PHYSICAL REVIEW B, 1994, 49 (19) :13348-13356
[8]   SUBSPACE QUANTUM DYNAMICS AND QUANTUM ACTION PRINCIPLE [J].
BADER, RFW ;
SREBRENIK, S ;
NGUYENDANG, TT .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (08) :3680-3691
[9]   Properties of atoms in molecules: Caged atoms and the Ehrenfest force [J].
Bader, RFW ;
Fang, DC .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (03) :403-414
[10]   A bond path: A universal indicator of bonded interactions [J].
Bader, RFW .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (37) :7314-7323