tailieunhanh - Ideas of Quantum Chemistry P47

Ideas of Quantum Chemistry P47 shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. | 426 8. Electronic Motion in the Mean Field Atoms and Molecules ers. Yet Hartree-Fock calculations will be still carried out and their results will be carefully analyzed. There are at least two reasons for it Hartree-Fock calculations are most often the necessary step before more precise computations are performed. Hartree-Fock computations result in the molecular orbital model the molecular orbitals and the orbital energies scheme minimal model and thus they provide the conceptual framework for the molecule. It is the sort of model which may be discussed thought of and used to search for explanation of physical and chemical phenomena. So far such a possibility does not exist for advanced methods where often we obtain very good results but it is extremely difficult to get an idea why they agree so well with Additional literature A. Szabo . Ostlund Modern Quantum Chemistry McGraw-Hill New York 1989 p. 108-231. Excellent book. T. Helgaker P. Jorgensen J. Olsen Molecular Electronic-Structure Theory Wiley Chichester 2000 p. 433-513. Very good book. It is a contemporary compendium of computational quantum chemistry. Localization and Delocalization in Quantum Chemistry Ed. by O. Chalvet R. Daudel S. Diner . Malrieu D. Reidel Publish. Co. Dordrecht 1975. A set of the very interesting articles by the leading quantum chemists. Questions 1. The HF method for the N electron system leads to the wave function a which depends on all coordinates of N electrons and satisfies the Schrodinger equation b in a form of one Slater determinant that depends on all coordinates of N electrons and which is an eigenfunction of the Fock operator F 1 c in a form of one Slater determinant which does not satisfy the Schrodinger equation d in a form of the product of molecular spinorbitals. 2. The canonical orbitals of a molecule a represent the minimum basis set of the atoms of a molecule b do not satisfy the Fock equation and give the lowest-energy Slater determinant c .