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Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl
This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.
Author(s): vorgelegt von
102 Pages 
Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl
This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.
Author(s): vorgelegt von
102 Pages
Quantum Chemistry Introductory Material
This note explains theoretical background in Quantum Chemistry and also provides an Overview about GAMESS Program and Applications.
Author(s): Mark S. Gordon
NA Pages
Undergraduate Quantum Chemistry
This book describes the following topics: Introduction to quantum mechanics, Quantum mechanics of atoms, Quantum mechanics of molecules, Symmetry, Optical spectroscopy, Electronic spectroscopy, Magnetic Resonance Spectroscopy.
Author(s): Jussi Eloranta
388 Pages
This book explains the following topics: Many-electron quantum mechanics, Exact and approximate wave functions, The Hartree–Fock theory, Configuration interaction, Coupled-cluster theory, Basis sets and molecular integrals, Accounting for the effects of special relativity, Second quantization and Performance of the electronic-structure models.
Author(s): Pekka Manninen
124 Pages
This note covers the following topics: Atoms and Photons, Waves and Particles, Quantum Mechanics of Some Simple Systems, Principles of Quantum Mechanics, Harmonic Oscillator, Angular Momentum, Hydrogen Atom, Helium Atom, Atomic Structure & the Periodic Law, Molecular Orbital Theory, Molecular Symmetry, Molecular Spectroscopy, Nuclear Magnetic Resonance.
Author(s): S. M. Blinder
NA Pages
Introductory Quantum Mechanics I
This lecture note written by Prof. Troy Van Voorhis covers the fundamental concepts of quantum mechanics: wave properties, uncertainty principles, Schrodinger equation, and operator and matrix methods.
Author(s): Prof. Troy Van Voorhis
NA Pages
A Brief Review of Elementary Quantum Chemistry (PDF 50p)
This note covers the following topics: Motivation for Quantum Mechanics, The Schrodinger Equation, Postulates of Quantum Mechanics, Some Analytically Soluble Problems, Approximate Methods, Molecular Quantum Mechanics, Solving the Electronic Eigenvalue Problem.
Author(s): C. David Sherrill
50 Pages
On the Time Evolution of Wavefunctions in Quantum Mechanics
This note covers the following topics: The Classical Coupled Mass Problem, Decoupling of Equations in Quantum Mechanics, Basis Functions in Coordinate Space, Matrix Version and Dirac Notation Version.
Author(s): C. David Sherrill
NA PagesAdvertisement
