Semi-empirical Self-consistent-field Molecular Orbital Theory of Molecules PDF Download
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Author: John Norman Murrell
Publisher:
ISBN: 9780608176758
Category :
Languages : en
Pages : 180
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Book Description
Author: John Norman Murrell
Publisher:
ISBN: 9780608176758
Category :
Languages : en
Pages : 180
Get Book Here
Book Description
Author: J.N. Murrell
Publisher:
ISBN:
Category :
Languages : en
Pages : 180
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Book Description
Author: G.H. Wagniere
Publisher: Springer Science & Business Media
ISBN: 3642930506
Category : Science
Languages : en
Pages : 114
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Book Description
These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.
Author: Einar Lindholm
Publisher: Springer Science & Business Media
ISBN: 3642455956
Category : Science
Languages : en
Pages : 301
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Book 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.
Author: John Norman Murrell
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 200
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Book Description
Author: Gerald Maurice Maggiora
Publisher:
ISBN:
Category :
Languages : en
Pages : 316
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Book Description
Author: John Norman Murrell
Publisher:
ISBN:
Category :
Languages : en
Pages : 180
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Book Description
Author: Gerald Segal
Publisher: Springer Science & Business Media
ISBN: 1468425560
Category : Science
Languages : en
Pages : 285
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Book Description
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author: Mitchel Weissbluth
Publisher: Elsevier
ISBN: 032314294X
Category : Science
Languages : en
Pages : 730
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Book Description
Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.
Author: Christopher Cramer
Publisher: Springer Science & Business Media
ISBN: 3662104210
Category : Science
Languages : en
Pages : 205
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Book Description
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
