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

Lindholm, E.; Asbrink, L. (edited by G. Berthier; M. J. S. Dewar; H. Fischer; K. Fukui; G. G. Hall; J. Hinze; H. H. Jaffe; J. Jortner; W. Kutzelnigg; K. Ruedenberg; J. Tomasi)

ISBN 10: 3540156593 / ISBN 13: 9783540156598

Edité par Springer-Verlag, New York, Berlin, etc., 1985

A propos de cet article

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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5.y were parametrized using Slater's shielding concept.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

N° de réf. du vendeur Chemistry33

Détails bibliographiques

• Titre: Lecture Notes in Chemistry No. 38 - Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method
• Éditeur: Springer-Verlag, New York, Berlin, etc.
• Date de parution: 1985
• Langue: anglais
• ISBN à 10 chiffres: 3540156593
• ISBN à 13 chiffres: 9783540156598
• Reliure: Soft cover
• Édition: First Edition
• État de l'article: Very Good
• Catalogues du vendeur:
  • Science

A propos de ce titre

Synopsis

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.