| 书目名称 | Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method | | 编辑 | E. Lindholm,L. Åsbrink | | 视频video | | | 丛书名称 | Lecture Notes in Chemistry | | 图书封面 |  | | 描述 | This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970‘s measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater‘s shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started | | 出版日期 | Textbook 1985 | | 关键词 | Energies; Extension; Orbitals; knowledge; mathematics; complexity | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-45595-7 | | isbn_softcover | 978-3-540-15659-8 | | isbn_ebook | 978-3-642-45595-7Series ISSN 0342-4901 Series E-ISSN 2192-6603 | | issn_series | 0342-4901 | | copyright | Springer-Verlag Berlin Heidelberg 1985 |
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