Download or read book Introduction to applied quantum chemistry By S P McGlynn L G Vanquickenborne M Kinoshita D G Carroll written by Séan Patric MACGLYNN and published by . This book was released on 1972 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Quantum Chemistry written by John P. Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt: Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. Assumes little mathematical or physical sophistication Emphasizes understanding of the techniques and results of quantum chemistry Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration Provides a new chapter on molecular orbital theory of periodic systems Features new exercise sets with solutions Includes a helpful new appendix that compiles angular momentum rules from operator algebra

Download or read book Quantum Chemistry Student Edition written by John Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry: Student Edition emphasizes the ground state molecular orbital theory of molecules. This book contains 14 chapters that also cover some aspects of quantum mechanics theory. The opening chapters deal with some simple, but important, particle systems, allowing the introduction of many basic concepts and definitions of classical physics. The subsequent chapters consider the simple harmonic oscillator, the hydrogenlike ion, and many-electron atoms. Considerable chapters are devoted to the development of methods for performing linear variational calculations. These methods require solving a determinantal equation for its roots, and then solving a set of simultaneous homogeneous equations for coefficients. The closing chapters explore the concept and application of group theory and the qualitative molecular orbital theory. This book is of great value to organic, inorganic, and physical chemists, as well as to undergraduate or graduate chemistry students.

Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Download or read book Introduction to Applied Quantum Chemistry by S P McGlynn and Others written by and published by . This book was released on 1971 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Case Studies in Atomic Physics 4 written by E McDaniel and published by Elsevier. This book was released on 2012-12-02 with total page 467 pages. Available in PDF, EPUB and Kindle. Book excerpt: Case Studies in Atomic Physics IV presents a collection of six case studies in atomic physics. The first study deals with the correspondence identities associated with the Coulomb potential: the Rutherford scattering identity, the Bohr-Sommerfeld identity, and the Fock identity. The second paper reviews advances in recombination. This is followed by a three-part study on relativistic self-consistent field (SCF) calculations. The first part considers relativistic SCF calculations in general, and in particular discusses different configurational averaging techniques and various statistical exchange approximations. The second part reviews the relativistic theory of hyperfine structure. The third part makes a number of comparisons between experimental results and values obtained in different SCF schemes, with exact as well as approximate exchange. The next case study on pseudopotentials compares the results of model potential and pseudopotential calculations. The final study reviews, on a kinetic basis, the behavior of low density ion swarms in a neutral gas.

Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

Download or read book Molecular Orbitals and their Energies Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2013-10-30 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. The tenth volume of the series brings Jan Ole Joswig to the editorial team, and a wealth of new reviews spanning several disciplines. For example, materials scientists will benefit from the review on Inverse Molecular Design for Materials and Modelling PAHs will be of interest to environmental scientists. Other reviews have detailed focus on modelling, such as Reaction Kinetics and Accurate Modelling of Electric Properties of Polyatomic molecules from the first principles. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

Download or read book 1 written by and published by 清华大学出版社有限公司. This book was released on 2004 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Conformation of Carbohydrates written by V. S. R. Rao and published by CRC Press. This book was released on 2019-08-22 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text will give the reader a firm understanding of all aspects of carbohydrate conformation by describing and explaining the importance of interactions between carbohydrates and interactions of carbohydrates with proteins, nucleic acids or any other macromolecule., The authors have gathered a wealth of information on carbohydrate structures, different methods of conformational analysis, the role of carbohydrates as recognition molecules in biological systems and their industrial applications., Whether you are a student, teacher or a basic researcher, this text book is a ‘one-stop’ source of current information on carbohydrate conformation and the potential use of conformational properties in industry and also of their crucial role in important biological events such as cell-cell interaction, cell adhesion, cellular signaling mechanism.

Download or read book From Chemical Topology to Three Dimensional Geometry written by Alexandru T. Balaban and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.

Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Principles of Surface Enhanced Raman Spectroscopy written by Eric Le Ru and published by Elsevier. This book was released on 2008-11-17 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: SERS was discovered in the 1970s and has since grown enormously in breadth, depth, and understanding. One of the major characteristics of SERS is its interdisciplinary nature: it lies at the boundary between physics, chemistry, colloid science, plasmonics, nanotechnology, and biology. By their very nature, it is impossible to find a textbook that will summarize the principles needed for SERS of these rather dissimilar and disconnected topics. Although a basic understanding of these topics is necessary for research projects in SERS with all its many aspects and applications, they are seldom touched upon as a coherent unit during most undergraduate studies in physics or chemistry. This book intends to fill this existing gap in the literature. It provides an overview of the underlying principles of SERS, from the fundamental understanding of the effect to its potential applications. It is aimed primarily at newcomers to the field, graduate students, researchers or scientists, attracted by the many applications of SERS and plasmonics or its basic science. The emphasis is on concepts and background material for SERS, such as Raman spectroscopy, the physics of plasmons, or colloid science, all of them introduced within the context of SERS, and from where the more specialized literature can be followed. Represents one of very few books fully dedicated to the topic of surface-enhanced Raman spectroscopy (SERS) Gives a comprehensive summary of the underlying physical concepts around SERS Provides a detailed analysis of plasmons and plasmonics

Download or read book Laser Spectroscopy written by E. Roland Menzel and published by CRC Press. This book was released on 1994-09-01 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work describes experimental techniques using laser spectroscopy and presents specific practical applications for this technology in many fields, including physics, engineering, chemistry, medicine and bioscience. The general spectroscopic features of molecules are delineated; transition metal and rare earth complexes are examined; and transition selection rules are explained.

Download or read book Catalog of Copyright Entries Third Series written by Library of Congress. Copyright Office and published by Copyright Office, Library of Congress. This book was released on 1974 with total page 1786 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Crystal Cohesion and Conformational Energies written by R.M. Metzger and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the advent of X-ray diffraction and crystal structure determination in 1912 researchers in physics and chemistry began investigating the problem of crystal co hesion, i. e. , on the question of what holds crystals together. The names of M. Born, E. Madelung, P. P. Ewald, F. Bloch, E. P. Wigner, and J. E. Mayer are, in particular, associated with the pre-1940 work on the cohesion of inorganic lattices. The advent of digital computers brought along great advances in the detailed understanding of ionic crystals, molecular crystals, and metals. The work of P. O. Lowdin and r A. I. Kitaigorodosky are seminal i these more recent advances. This volume is a collection of specialist reports on a subset of the general problem of crystal cohesion. It is intended for researchers and advanced students in solid-state chemistry and physics, and biochemistry. WILLIAMS reports on the mole cule-independent empirical parameters for dispersion and repulsion that explain, and can predict, the cohesive energy of neutral organic lattices. MOMANY applies similar procedures to the conformational energy problem and shows how they can be used for the pharmacological problems of polypeptide drug design. METZGER uses quantum-mechanical molecule-dependent atom-in-molecule charges, dipole moments, and polarizabilities to study the cohesion of organic ionic (semiconducting) and par tially ionic (metallic) lattices. SILVERMAN emphasizes, with quantum-mechanical dimer calculations, the importance of dispersive interactions for the observed stacking modes in organic metallic lattices.