Molecular Orbitals and Their Energies, Studied by the Semiempirical Ham Method

Name: Molecular Orbitals and Their Energies, Studied by the Semiempirical Ham Method
Brand: Springer
SKU: 9783540156598
Price: 3633.0 INR
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by Einar Lindholm

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ISBN13: 9783540156598
Binding: Paperback
Subject: N/A
Publisher: Springer
Publisher Imprint: Springer
Publication Date: July 1, 1985
Pages: 290
Original Price: EUR 49.99
Language: English
Edition: N/A
Item Weight: 526 grams
BISAC Subject(s): Chemistry / Physical & Theoretical, Engineering (General), and Artificial Intelligence / General

About The Book

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 EE2 E ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept.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 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.

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