vendredi 31 janvier 2020

Overview of Topics in "Computational Chemistry 1"

  1. Basic UNIX and Chemistry Software
    1. UNIX software
      1. getting started with LINUX
      2. basic UNIX commands
      3. vi
      4. ghostview - viewing postscript files
      5. pbs - a queueing system
    2. application software I
      1. Gaussian
        1. input files for Gaussian 03
        2. running Gaussian jobs through a queueing system
        3. output files generated by Gaussian 03
      2. GaussView
      3. Molden
  2. geometry optimization - what is the preferred structure of molecules?
    1. geometry definition in Gaussian 03
    2. coordinate systems
      1. using symmetry
      2. internal coordinates
      3. cartesian coordinates
      4. redundant internal coordinates
      5. geometry optimization - basic considerations
      6. Newton-Raphson (NR) optimization
      7. comparative examples
    3. transition state optimization
      1. scanning bond distances, bond angles, and dihedral angles
      2. eigenvector following with the Berny algorithm
      3. global search algorithms: STQN
    4. reaction path following
      1. following the reaction pathway - choosing direction, stepsize, and convergence parameters
      2. a worked example
      3. choosing a coordinate system
  3. Searching conformational space with Force Field methods
    1. force field methods
    2. force field calculations in Gaussian 03
    3. force field calculation with TINKER
  4. 2nd derivatives - calculating molecular vibrations
    1. vibrational frequencies - practical considerations
    2. assigning vibrational frequencies
    3. the effects of isotopic substitution
  5. thermochemistry I - connecting experiment and theory
    1. basic considerations
    2. reaction energetics
    3. Arrhenius and Eyring equations
  6. theoretical methods - where does the energy come from?
    1. Hartree-Fock (HF) theory
      1. basic considerations
      2. treating open shell systems: RHF, UHF, ROHF
      3. convergence of SCF calculations
      4. stability of wavefunctions
      5. performance considerations
    2. density functional theory (DFT)
    3. semiempirical methods
    4. Application software II: MOPAC
    5. correlated methods
  7. basis sets for molecular system
    1. minimal basis sets (STO-xG)
    2. split valence basis sets
    3. polarization functions (p,d,f,g)
    4. diffuse basis functions
    5. extended basis sets
    6. correlation consistent basis sets
    7. the basis set superposition error (BSSE)
  8. inspecting molecular orbitals
    1. from the Gaussian output file
    2. with MOLDEN
    3. with GaussView
  9. population analysis - where really are these electrons?
    1. the Mulliken population analysis
    2. the Natural Bond Orbital (NBO) Analysis
    3. inspecting the molecular electrostatic potential
    4. fitting the molecular electrostatic potential I: CHELPG
    5. fitting the molecular electrostatic potential II: Merz-Singh-Kollman (MK)
    6. the Atoms in Molecules analysis (AIM)
    7. calculating the (Pauling bond order )


last changes: 24.04.2009, HZ
questions & comments to: zipse@cup.uni-muenchen.de



mercredi 29 janvier 2020

CHEM 658, ADVANCED PHYSICAL CHEMISTRY

COURSE OBJECTIVES

Quantum chemistry uses high-level mathematics as a tool to understand atomic and molecular structure and properties, as well as chemical reactivity. The purpose of this course is to provide an introduction to the mathematical foundations of quantum chemistry, as well as a practical, hands-on experience with a quantum mechanics software package.
We will derive the Schrödinger Eq. for one quantum mechanical particle (electron) in one dimension. Over the next few weeks, we will learn how to solve the Schrödinger Eq. rigorously for model systems and for atoms. There will not be sufficient time to give a detailed description of the quantum mechanical treatment of molecules. However, the laboratory sessions will immediately start with techniques for calculating molecular structure and properties. There are many software programs available which one can use as a "black box" to carry out various types of quantum mechanical calculations without being an expert in the field. We will use the Spartan program from Wavefunction, Inc. The program allows graphical input of molecular structure, menu-driven input to quantum chemistry calculational programs, and graphical analysis of molecular properties. However, the difficulty lies in knowing what type of quantum mechanical model (or approximation) is appropriate for the system under study and in interpreting the results. For that reason, we will survey the semi-empirical, ab initio, and molecular mechanics techniques used by the software package to calculate molecular structure and properties. The recommended Additional Readings should help clarify the strengths and weaknesses of each of these techniques. Each student will formulate and carry out a short research project using Spartan. An important part of this exercise will be in choosing a molecular orbital technique appropriate to the project.


QUANTUM CHEMISTRY


WHY STUDY QUANTUM CHEMISTRY?


MODEL SYSTEM: PARTICLE IN A BOX












Homepage of Walter Johnson (Notre Dame University)



Walter R. Johnson
Frank M. Freimann Professor of Physics (Emeritus)
Department of Physics
225 Nieuwland Science
University of Notre Dame
Notre Dame, IN 46556
Tel. (574) 631-1164
Fax. (574) 631-5952
Cell. (574) 274-7048
email: johnson@nd.edu

Teaching Material

Course Material for Physics 356 E&M -- Fall (2003) (WebCT)

Course Material for Physics 357 Electromagnetic Waves -- Spring (2004) (WebCT)

Course Material for Physics 80301 Atomic Physics I -- Fall (2005)

Material for C. E. A. Lectures -- July (2005)

Course Material for Physics 70006 E&M I -- Spring (2006)

Meeting with Physics Grad. Students (circa 1965).


https://www3.nd.edu/~johnson/


Atomic & Molecular Physics

Module – 1 " History of Atomic & Molecular Physics and basic backgrounds"

Lecture – 1: Introduction to Atomic and Molecular Physics

Lecture – 2: A brief history of the development of structure of atom

Lecture – 3: Formulation of Old Quantum theory

Lecture – 4: Quantization of radiation and matter: Wave-Particle duality

Lecture – 5: Electromagnetic Radiation – Matter Interactions

Lecture – 6: Radiative transitions and spectral broadening


Module – 2 "Atomic physics and atomic structure"

Lecture 7 Quantum Mechanical treatment of One-electron atoms

Lecture 8 : Quantum Mechanical treatment of One-electron atoms : radial part

Lecture 9 : Interpretation of wavefunction and modification forAlkali atoms

Lecture 10 : ALKALI SPECTRA

Lecture 11 Helium Atom

Lecture 12 : Central Field Approximation 

Lecture 13 : Title : Coupling of angular momentum

Lecture 14: Evaluation of Terms of an atom

Lecture 15 : Evaluation of coupled wavefunction  

Lecture 16 : Wigner-Eckart theorem

Lecture 17 :Fine structure : Spin-orbit coupling

Lecture 18 : Fine Structure : multi-electron atoms

Lecture 19 : j-j coupling

Lecture 20: Effect of Static Magnetic field on the spectral lines

Lecture 21: Hyperfine Structure of Spectral Lines

Lecture 22 Zeeman effect in Hyperfine structures

Lecture 23 : Electron Spin resonance spectroscopy

Lecture 24 : Nuclear magnetic resonance spectroscopy (N.M.R)

Lecture 25 : X- Ray Spectra

Module – 3 "Molecular physics and molecular structure"

Lecture 26 : Fundamentals of the Quantum Theory of molecule formation 

Lecture 27 : Understanding of Molecular Orbital  

Lecture 28 : Diatomic Molecule : Vibrational and Rotational spectra

Lecture 29: The rotational-vibrational spectra

Lecture 30 : Raman Scattering   

Lecture 31 : Vibrational structure of electronic transition

Lecture 32 : Rotational structure of particular electronic transition

Lecture 33 : Intensity distribution in the electronic vibrational structure

Lecture 34 : Term values of the electronic states of the molecule


mardi 28 janvier 2020

PHYS261: Atomic Physics and Physical Optics


2016_08_25 Introduction part 1
           Quantum Mechanics, Hydrogen atom, Spectra, Laplace operator
           Links to older files
2016_08_31 Introduction part 2
           Hydrogen atom, Spectra, wavefunctions, visualization
2016_09_01 Helium start with Introduction part 3
           Hydrogen atom, Spectra, wavefunctions, visualization
           Helium atom - The model; Parahelium, orthohelium; Pauli principle
2016_09_07 Helium part 2
           Helium atom - Parahelium, orthohelium; Pauli principle
           Electron Spin; Two spins; Singlets and Triplets; Started Approximations
2016_09_08 Helium part 3
           Mainly ground state - two 1s electrons: APPROXIMATIONS
           Independent hydrogen-like; repulsion included; Variational Method
2016_09_14 Helium part 4
           Correlations - Hylleraas variational method, Exchange interaction
           Doubly excited states
2016_09_15 Many Electron Atoms part 1
           Many electron atoms - experimental facts and "Laws"
           Periodic systems - failure of the hydrogen-like filled shells
           Interaction with a charged cloud - SELFCONSISTENT FIELD
2016_09_21 Many Electron Atoms part 2     
           Many electron atoms - expectation value of energy
           Many electron atoms - variational
2016_09_22 Many Electron Atoms part 3     
           Many electron atoms - variational - more details
           Meaning of the notation - connection with Hartree method
           Nonlocal nature of the exchange potential
2016_09_28 and 2016_09_29 External Lecture and Colloquium
           DFT and work with Two-electron atoms
2016_10_06 Physical Optics 1.     
           Introduction - Maxwell's Equations
2016_10_12 Physical Optics 2.     
           More on Maxwell's Equations, so called Gaussian units
2016_10_13 Physical Optics 3.     
           Reflection and refraction - boundary conditions - part 1
2016_10_19 Physical Optics 4.     
           Reflection and refraction -part 2 - Polarization - Brewster
2016_10_20 Physical Optics 5.     
           Diffraction - Circular and rectangular Aperture
2016_10_26 Light and Atoms Part 1
           Time Developement in Quantum Mechanics
2016_10_27 Light and Atoms Part 2
           Time Developement - Fermi Golden Rule - Transitions
           Exponential Decay - Natural Line Width
           SO CALLED Time - Energy Uncertainety
           Density of states - in Fermi Golden Rule
2016_11_02 Light and Atoms Part 3
           Continuous systems --> Coupled Vibrations --> Normal modes / Eigenmodes
           Algebraic Method for an Harmonic Oscillator - Creation and Anihilation
2016_11_03 Light and Atoms Part 4
           The atom + field system; The interaction
           Applying the golden Rule
           Approximations - The dipole Approximation etc
2016_11_09 Light and Atoms Part 5
           Sponntaneous Emission rate - details
           Stimulated emission - and simple introduction to lasers
2016_11_10 Additional Topics and Discussions
           e.g. Diagonalization of Hamiltonians - and Golden Rule
           Modifying presentations
 


Quantum Mechanics I and Quantum Mechanics II

Quantum Mechanics I



Physical Chemistry II


next up previous contents
Next: Contents Up: CHEM 3412

edu@theor.chemistry.gatech.edu
1998 © R.Hernandez


A Brief Review of Elementary Quantum Chemistry




Last Revised on 27 January 2001




David Sherrill 2006-08-15

Quantum Physics

(UCSD Physics 130)


April 2, 2003


Course Summary



Jim Branson 2013-04-22

Physical Chemistry: Quantum Chemistry andMolecular Interactions

Table of Contents




Courses in Quantum Mechanics



Richard Fitzpatrick 2010-07-20


Graduate Quantum Mechanics Lectures


These notes cover the essential core topics of a standard graduate quantum mechanics course. The main text used for the class was Shankar, with Sakurai as a secondary text. I also adapted material from Landau, Baym and Messiah. The first lectures here review undergraduate quantum and modern physics as a reminder, this optional material was only covered briefly in class. Towards the end of the course, I added lectures on the Dirac equation, the Berry phase and graphene, not included here. I may upload them later.


http://galileo.phys.virginia.edu/classes/751.mf1i.fall02/

vendredi 24 janvier 2020

Atomic Physics

P. Ewart

Contents 

1 Introduction 1
2 Radiation and Atoms 1
3 The Central Field Approximation 9
4 Corrections to the Central Field: Spin-Orbit interaction 17
5 Two-electron Atoms: Residual Electrostatic Effects and LS-Coupling 30
6 Nuclear Effects on Atomic Structure 37
7 Selection Rules 42
8 Atoms in Magnetic Fields 44
9 X-Rays: transitions involving inner shell electrons 56
10 High Resolution Laser Spectroscopy 61

https://users.physics.ox.ac.uk/~ewart/Atomic%20Physics%20lecture%20notes%20C%20port.pdf



Quantum Mechanics


Richard Fitzpatrick

Professor of Physics


The University of Texas at Austin

PHYS5660 Semiconductor Physics and Devices (Download Area)

  Front Matter Assessment Modes - Contacts - Academic Honesty Announcement Class Notes Ch I - The Basics and What we are Intereste...