1985. x, 288pp. Tables, figures graphs and equations throughout. "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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5.y were parametrized using Slater's shielding concept.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." Book in very good with browning to the edges and fading to the spine with no inscriptions.

Bestandsnummer des Verk�ufers Chemistry33

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Bibliografische Details

Titel

Lecture Notes in Chemistry No. 38 - Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method

Verlag

Springer-Verlag, New York, Berlin, etc.

Erscheinungsjahr

1985

Sprache

Englisch

ISBN-10

3540156593

ISBN-13

9783540156598

Einband

Soft cover

Auflage

First Edition

Zustand

Very Good

Verk�uferkataloge

Science

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Inhaltsangabe

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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