{"product_id":"molecular-orbitals-and-their-energies-studied-by-the-semiempirical-ham-method-9783540156598","title":"Molecular Orbitals and Their Energies, Studied by the Semiempirical Ham Method","description":"\u003cp\u003e • Author(s): Einar Lindholm\u003cbr\u003e • Publisher: Springer\u003cbr\u003e • Publisher Imprint: Springer\u003cbr\u003e • BISAC: Chemistry - Physical \u0026amp; Theoretical\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003eThis 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 EE2 E ( Hydrogenic Atoms in Molecules, HAM\/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept.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 from the total energy E: . of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.\u003c\/p\u003e","brand":"Springer","offers":[{"title":"Paperback","offer_id":45282982559895,"sku":"9783540156598","price":3633.0,"currency_code":"INR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0666\/3471\/1191\/files\/9783540156598.webp?v=1769303740","url":"https:\/\/atlanticbooks.com\/products\/molecular-orbitals-and-their-energies-studied-by-the-semiempirical-ham-method-9783540156598","provider":"Atlantic Books","version":"1.0","type":"link"}