Pauli repulsions exist only in the eye of the beholder

被引:229
作者
Bader, RFW [1 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
关键词
atoms-in-molecule (AIM) theory; bonding theory; electron density;
D O I
10.1002/chem.200501589
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
This paper presents a rebuttal to the preceding paper in this issue entitled "Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist". ne arguments presented therein are based on an arbitrary partitioning of the energy into contributions from physically unrealizable states of the system. The response given here is presented in terms of the Feynman, Ehrenfest, and virial theorems of quantum mechanics and the observable properties of a system. A reader is thus free to choose between subjectivity or physics.
引用
收藏
页码:2896 / 2901
页数:6
相关论文
共 46 条
[1]   STRUCTURE AND BARRIER OF INTERNAL-ROTATION OF BIPHENYL DERIVATIVES IN THE GASEOUS STATE .1. THE MOLECULAR-STRUCTURE AND NORMAL COORDINATE ANALYSIS OF NORMAL BIPHENYL AND PERDEUTERATED BIPHENYL [J].
ALMENNINGEN, A ;
BASTIANSEN, O ;
FERNHOLT, L ;
CYVIN, BN ;
CYVIN, SJ ;
SAMDAL, S .
JOURNAL OF MOLECULAR STRUCTURE, 1985, 128 (1-3) :59-76
[2]  
[Anonymous], ANGEW CHEM
[3]  
Bader R. F. W., 1990, ATOMS MOL QUANTUM TH, V22
[4]  
Bader R.F.W., 1998, Encyclopedia of Computational Chemistry, V1, P64
[5]   The quantum mechanical basis of conceptual chemistry [J].
Bader, RFW .
MONATSHEFTE FUR CHEMIE, 2005, 136 (06) :819-854
[6]   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
[7]   A CRITIQUE OF PAULI REPULSIONS AND MOLECULAR GEOMETRY [J].
BADER, RFW ;
PRESTON, HJT .
CANADIAN JOURNAL OF CHEMISTRY, 1966, 44 (10) :1131-&
[8]   Properties of atoms in molecules: Atoms under pressure [J].
Bader, RFW ;
Austen, MA .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (11) :4271-4285
[9]   PRINCIPLE OF STATIONARY ACTION AND THE DEFINITION OF A PROPER OPEN SYSTEM [J].
BADER, RFW .
PHYSICAL REVIEW B, 1994, 49 (19) :13348-13356
[10]   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