Atoms in molecules, an axiomatic approach. I. Maximum transferability
Atoms in molecules, an axiomatic approach. I. Maximum transferability
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DOI：
10.1063/1.1327268
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发表时间：
2000-12-22
影响因子：
4.4
通讯作者：
Ayers, PW
中科院分区：
文献类型：
--
作者：
Ayers, PW
化学的核心是可转移性的概念：原子和官能团在各种环境中保持某些特征性质的想法。然而，为分子中原子的概念提供一个完全令人满意的数学基础已经证明是困难的。本文试图为分子中原子的概念提供一个公理化的基础，特别强调可转移性的定义和赫希菲尔德的原子描述。(C)2000年美国物理学会。[S0021-9606（00）30948-5]。
Central to chemistry is the concept of transferability: the idea that atoms and functional groups retain certain characteristic properties in a wide variety of environments. Providing a completely satisfactory mathematical basis for the concept of atoms in molecules, however, has proved difficult. The present article pursues an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld. (C) 2000 American Institute of Physics. [S0021-9606(00)30948-5].