Download or read book High Quality Gaussian Basis Sets for Fourth row Atoms written by and published by . This book was released on 1992 with total page 78 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Gaussian Basis Sets for Molecular Calculations written by S. Huzinaga and published by Elsevier. This book was released on 2012-12-02 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1992 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book High Quality Gaussian Basis Sets for Fourth Row Atoms written by National Aeronautics and Space Administration (NASA) and published by Createspace Independent Publishing Platform. This book was released on 2018-07-08 with total page 76 pages. Available in PDF, EPUB and Kindle. Book excerpt: Energy optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed: (24s 16p 10d) and (26s 16p 10d) sets which were expanded to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum, the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284 (mu)E(sub H) above the numerical Hartree-Fock energies. Partridge, Harry and Faegri, Knut, Jr. Ames Research Center...
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2013-01-19 with total page 745 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 1996-07-02 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Download or read book Monthly Catalogue United States Public Documents written by and published by . This book was released on 1993-05 with total page 1830 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mathematical Physics in Theoretical Chemistry written by S.M. Blinder and published by Elsevier. This book was released on 2018-11-26 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Download or read book CVD XV written by Mark Donald Allendorf and published by The Electrochemical Society. This book was released on 2000 with total page 826 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Proceedings of the Estonian Academy of Sciences Chemistry written by and published by . This book was released on 2005-06 with total page 64 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Monthly Catalog of United States Government Publications written by United States. Superintendent of Documents and published by . This book was released on 1993 with total page 1072 pages. Available in PDF, EPUB and Kindle. Book excerpt: February issue includes Appendix entitled Directory of United States Government periodicals and subscription publications; September issue includes List of depository libraries; June and December issues include semiannual index
Download or read book Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids written by Tamal Banerjee and published by Elsevier. This book was released on 2015-04-11 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied to investigate the fundamental nature of the IL-sulphur-nitrogen systems at atomic and molecular levels. The book will help readers understand the nature of the structural relationship between molecules such as ionic liquid + aromatic sulphur + aromatic nitrogen system(s). In addition, COSMO-RS (Conductor Like Screening Model for Real Solvents) predictions and subsequent experimentation are discussed to evaluate the performance of ionic liquids for desulphurization and denitrification of diesel oil. - Provides current research on green solvents, such as ionic liquids, used in desulphurization and denitrification of fuels - Discusses the COSMO-RS model in predicting the properties of ionic liquids to aid in the design of separation processes - Includes real-world applications of desulphurization and denitrification using ionic liquids
Download or read book Nanomaterials via Single Source Precursors written by Allen W. Apblett and published by Elsevier. This book was released on 2022-02-19 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanomaterials via Single-Source Precursors: Synthesis, Processing and Applications presents recent results and overviews of synthesis, processing, characterization and applications of advanced materials for energy, electronics, biomedicine, sensors and aerospace. A variety of processing methods (vapor, liquid and solid-state) are covered, along with materials, including metals, oxides, semiconductor, sulfides, selenides, nitrides, and carbon-based materials. Production of quantum dots, nanoparticles, thin films and composites are described by a collection of international experts. Given the ability to customize the phase, morphology, and properties of target materials, this "rational approach to synthesis and processing is a disruptive technology for electronic, energy, structural and biomedical (nano)materials and devices. The use of single-source chemical precursors for materials processing technology allows for intimate elemental mixing and hence production of complex materials at temperatures well below traditional physical methods and those involving direct combination of elements. The use of lower temperatures enables thin-film deposition on lightweight polymer substrates and reduces damage to complex devices structures such as used in power, electronics and sensors. - Discusses new approaches to synthesis or single-source precursors (SSPs) and the concept of rational design of materials - Includes materials processing of SSPs in the design of new materials and novel devices - Provides comprehensive coverage of the subject (materials science and chemistry) as related to SSPs and the range of potential applications
Download or read book Government Reports Announcements Index written by and published by . This book was released on 1992 with total page 1496 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Atom Atom Potential Method written by Alexander J. Pertsin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: The history of physics furnishes many examples of how a simple semiem pirical method, essentially based on intuitive considerations, may prove to be much more successful than a rigorous theoretical approach. A pertinent example is the method of atom-atom potentials, which treats the intermolec ular interactions between polyatomic molecules in terms of pairwise inter actions between their constituent atoms. Despite a few conceptual short comings, the method provides a fairly reliable practical means of handling, on a microscopic level, a wide range of problems that arise in the solid-state physics and chemistry of organic compounds. This monograph is an attempt to generalize the experience gained in the past twenty years in interpreting the static and dynamic properties of organic molecular solids in terms of atom-atom potentials. It embraces nearly all aspects of the application of the method, including an evaluation of cohesive energies, equilibrium crystal structures, phonon spectra, ther modynamic functions, and crystal defects. Many related topics such as the effect of the crystal field on molecular conformation, the determination of crystal structures from raw diffraction data, and the problem of polymor phic transitions are also discussed. We believe that this book will be of use to researchers in solid-state physics, chemistry, crystallography, physical chemistry, and polymer chem istry. It also gives us an opportunity to acknowledge our indebtedness to those who sent us published as well as unpublished information and sugges tions, including A.T. Amos, E.L. Bokhenkov, H. Bonadeo, R.K. Boyd, C.P.
Download or read book Structural Chemistry written by Mihai V. Putz and published by Springer. This book was released on 2018-03-24 with total page 825 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
Download or read book Basis Sets in Computational Chemistry written by Eva Perlt and published by Springer Nature. This book was released on 2021-05-06 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
