| 书目名称 | Charge Distributions and Chemical Effects | | 副标题 | A New Approach to th | | 编辑 | Sándor Fliszár | | 视频video | | | 图书封面 |  | | 描述 | The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented | | 出版日期 | Book 1983 | | 关键词 | Bindungsenergie; Ladungsverteilung; chemistry; molecule; quantum theory | | 版次 | 1 | | doi | https://doi.org/10.1007/978-1-4612-5575-8 | | isbn_softcover | 978-1-4612-5577-2 | | isbn_ebook | 978-1-4612-5575-8 | | copyright | Springer-Verlag New York Inc. 1983 |
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发表于 2025-3-21 16:52:48
