書目名稱 | Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method | 編輯 | E. Lindholm,L. ?sbrink | 視頻video | http://file.papertrans.cn/639/638436/638436.mp4 | 叢書名稱 | Lecture Notes in Chemistry | 圖書封面 |  | 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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater‘s shielding concept.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 | 關(guān)鍵詞 | 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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