| Molecular Orbitals and Their Energies, Studied by the Semiempirical Ham Method Contributor(s): Lindholm, Einar (Author), Asbrink, Leif (Author) |
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ISBN: 3540156593 ISBN-13: 9783540156598 Publisher: Springer OUR PRICE: $52.24 Product Type: Paperback Published: July 1985 |
| Additional Information |
| BISAC Categories: - Science | Chemistry - Physical & Theoretical - Technology & Engineering | Engineering (general) - Computers | Intelligence (ai) & Semantics |
| Dewey: 541.28 |
| Series: Lecture Notes in Chemistry |
| Physical Information: 0.64" H x 6.69" W x 9.61" (1.07 lbs) 290 pages |
| Descriptions, Reviews, Etc. |
| Publisher Description: 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 One of us ( L.A.) proposed then another purely E E EE2 E ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept.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. |
