{"title":"无边界分子中的原子:通过原子核的静电势进行分析","authors":"Jane S. Murray","doi":"10.1007/s11224-024-02369-3","DOIUrl":null,"url":null,"abstract":"<div><p>This prefatory review begins with historical background relating to the emergence of the electrostatic potential into the field of chemistry and related fields, leading then into the major focus of this paper: electrostatic potentials at nuclei. The electrostatic potential at the nucleus of an atom, whether it be in the free state or in a neutral molecule or in an ionic molecular species, is qualitatively a characteristic property of the atom. It changes remarkably little from one molecular environment to another. As has been shown earlier by Politzer, the energies of atoms and molecules can be expressed both approximately and rigorously in terms of the electrostatic potentials at their nuclei. For example, molecular energies can be written entirely as summations over atomic contributions, with no explicit interatomic terms. This provides a basis for estimating the energy of an atom in a molecule and supports the validity of the atoms-in-molecules concept, however without the necessity of boundaries for the atoms. This has been further substantiated by a recent paper entitled “Atoms do exist in molecules: Analysis using electrostatic potentials at nuclei”, where the authors have shown that the electrostatic potential created by the electrons of all the other atoms at a particular nucleus in a molecular species, not including those associated with that particular atom itself, is almost identical in magnitude to the potential due to the other nuclei. The significance of this will be discussed, with an emphasis on atoms in molecules without boundaries.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02369-3.pdf","citationCount":"0","resultStr":"{\"title\":\"Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei\",\"authors\":\"Jane S. Murray\",\"doi\":\"10.1007/s11224-024-02369-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This prefatory review begins with historical background relating to the emergence of the electrostatic potential into the field of chemistry and related fields, leading then into the major focus of this paper: electrostatic potentials at nuclei. The electrostatic potential at the nucleus of an atom, whether it be in the free state or in a neutral molecule or in an ionic molecular species, is qualitatively a characteristic property of the atom. It changes remarkably little from one molecular environment to another. As has been shown earlier by Politzer, the energies of atoms and molecules can be expressed both approximately and rigorously in terms of the electrostatic potentials at their nuclei. For example, molecular energies can be written entirely as summations over atomic contributions, with no explicit interatomic terms. This provides a basis for estimating the energy of an atom in a molecule and supports the validity of the atoms-in-molecules concept, however without the necessity of boundaries for the atoms. This has been further substantiated by a recent paper entitled “Atoms do exist in molecules: Analysis using electrostatic potentials at nuclei”, where the authors have shown that the electrostatic potential created by the electrons of all the other atoms at a particular nucleus in a molecular species, not including those associated with that particular atom itself, is almost identical in magnitude to the potential due to the other nuclei. The significance of this will be discussed, with an emphasis on atoms in molecules without boundaries.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-08-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s11224-024-02369-3.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-024-02369-3\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02369-3","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei
This prefatory review begins with historical background relating to the emergence of the electrostatic potential into the field of chemistry and related fields, leading then into the major focus of this paper: electrostatic potentials at nuclei. The electrostatic potential at the nucleus of an atom, whether it be in the free state or in a neutral molecule or in an ionic molecular species, is qualitatively a characteristic property of the atom. It changes remarkably little from one molecular environment to another. As has been shown earlier by Politzer, the energies of atoms and molecules can be expressed both approximately and rigorously in terms of the electrostatic potentials at their nuclei. For example, molecular energies can be written entirely as summations over atomic contributions, with no explicit interatomic terms. This provides a basis for estimating the energy of an atom in a molecule and supports the validity of the atoms-in-molecules concept, however without the necessity of boundaries for the atoms. This has been further substantiated by a recent paper entitled “Atoms do exist in molecules: Analysis using electrostatic potentials at nuclei”, where the authors have shown that the electrostatic potential created by the electrons of all the other atoms at a particular nucleus in a molecular species, not including those associated with that particular atom itself, is almost identical in magnitude to the potential due to the other nuclei. The significance of this will be discussed, with an emphasis on atoms in molecules without boundaries.
期刊介绍:
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.