What is an atom in a molecule?

被引：359

作者：

Parr, RG ^{[1
]}

Ayers, PW

Nalewajski, RF

机构：

[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27514 USA

[2] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

[3] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 17期

关键词：

D O I：

10.1021/jp0404596

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：

The derivation of the Hirshfeld atoms in molecules from information theory is clarified. The importance for chemistry of the concept of atoms in molecules (AIM) is stressed, and it is argued that this concept, while highly useful, constitutes a noumenon in the sense of Kant.

引用

页码：3957 / 3959

页数：3

共 14 条

[1]

[Anonymous], 1979, COULSONS VALENCE

[2] Atoms in molecules, an axiomatic approach. I. Maximum transferability [J].