CHMY564 2019 Prof. Patrik Callis

 

Handouts

Syllabus 2019
Reading 1
Reading 2
Reading 3

Presentations

Lecture #1-2 QuantumConcepts
Lecture #3
Lecture #4
Lecture #5
Lecture #6
Lecture #7
Lecture #8
Lecture #9
Lecture #10
 Lecture #11
 Lecture #12
 Lecture #13
Lecture #14
Lecture #15
Lecture #16
Lecture #17-18
Lecture #19: matrix elements from "tracing"
Lecture #20-3mar17-10am
Lecture #21
Lecture #22
Lecture #23 Gaussian09 tutorial
Lecture #24 CASSPT2, DFT
Lecture #25 Transition density; Symmetry and Group Theory
Lecture #26 Symmetry and Group Theory II
Lecture #27 Born-Oppenheimer Approximation
Lecture #28 Benzene vibrations (corrected and expanded by Lecture 28-29)
Lecture #28-29
Lecture #33 Fermi Golden Rule
Lecture #34 Tutorial on electric potential, field, and light
Lecture #35 Quantitative rate calculations; Radiative and Non-radiative rates
Lecture #36 Oscillator Strength; Transition Dipole from Absorption Band; Intro. 2Photon Abs.
Lecture #37 Two-Photon Absorption; Intro. to Feynman-Vernon-Hellwarth Equations
Lecture #38 Magnetic Resonance in relation to FVH Equations
Lecture #39 Time Dependence of an Ensemble Density Matrix
Lecture #40 Dephasing, Relaxation, and Echoes

 

Reading for Lec 5, Mon. 23jan17

Virial Theorem:  Levine pp 416-426  and  https://en.wikipedia.org/wiki/Virial_theorem
Atomic orbital nodes: Levine:   pp 26,69,76 135;  try to answer problem 6.41;
514_6:AtomicOrbitals-I
514_7: SphericalHarmonics
514_8: DrawingOrbitalNodes
Levine Spherical Harmonics:  pp102,  107-110;  Falstad (very helpful)
        http://www.falstad.com/qmatom/
David Manthey's Grand Orbital Table

 

Reading for Lec 6, Wed. 25jan17:

Dirac Notation and Postulates of Quantum Mechanics: Reading 1 and Levine Chap. 7

Reading for Lec 8, Mon. 30jan17:

1. Probability for measuring eigenvalues during measurement of a property. (Theorem 9 and Eq.7.73 of Levine, Ch. 7)
2.  Position eigenfunctions: the Dirac delta function.  pp. 177-179 Levine.
3.The Variation Principle and Linear Variation Method, especially for only two basis functions.
Ch. 8 Levine: pp197-198, 209-213; example p. 220

Reading for Lec 9, Wed. 1feb17:

 Levine,Ch. 8: Linear Variation Method, using a determinant for two basis functions: example p. 220
Using larger basis sets by matix diagonalization

Reading for Lec 10, Fri. 3feb17:

Matrices, Eigenvalues, and Eigenvectors using diagonalization for larger basis sets; Levine, section 8.6:
Visit:  http://www.colby.edu/chemistry/PChem/eigen.html,
           www.bluebit.gr/matrix-calculator

 

Reading for Lec 11, Mon. 6feb17:

Diagonalization for non-orthogonal basis sets; Levine, problem 8.56-57;
Slater type orbitals: Levine p.293;  Spin and antisymmetrized wavefunctions:Levine sec. 10.1-6

Reading for Lec 12, Wed. 8feb17:

Spin and antisymmetrized functions for He triplet Levine sec. 10.5
Slater determinants Levine 10.6;  Hartree and Hartree Fock Method: LevineSec 11.1-2

 

Reading for Lec 13, Fri. 10feb17:

Slater determinants Levine 10.6;  Hartree and Hartree Fock Method: LevineSec 11.2

Reading for Lec 14, Mon. 13feb17:  (Sorry, this failed to publish or was accidentally deleted)

Slater-Condon Rules: Levine, sec.11.8; Fock operator: pp 407-409 

 Reading for Lec 15, Wed. 15feb17

         and for  Lec 16, Fri.  17feb17

Hartree-Fock-Roothaan equations: AO basis:  pp 410-416
Have a look at this:  Gaussian Output with matrices

Reading for Lec 17, Wed. 22feb17

For Wed and Friday, we will talk about most of the topics in sections 15.3-15.6.
On Wed, we will work towards understanding the Gaussian Output with matrices  for H2O,
but it will be helpful to quickly read over the entire 15.3-15.6, and go back over it in more detail following
the Wed lecture.  It will helpful if you draw the molecule  and the atomic orbitals according to the Cartesian
coordinates given (px orbitals are always have their positive lobes in the +x direction, etc.)
Reading for Lec 19, Mon. 27feb17 and Lec 20 Wed. 1mar17
 Focus will be on 2 major topics:
1) The concept of Expectation Value of an operator = the Trace of the product of the Density Matrix and the Operator Matrix
Specifically Eqn 14.45 of Levine and the equations leading to it, which will be verified from the matrices we have been looking at for water
Read also about Bond Order as defined by Eq. 15.26 on p 460, which involves interplay between the Density, Fock, and Overlap matrices
2) Basis Sets. Section 15.4 contains much of the Vocabulary of Quantum Chemistry.  Concentrate on the bolded and italicized words.
Also, the first few pages of the following Handout:  Basis Sets and Effects excerpted from the Gaussian instruction book: Exploring Chemistry with Electronic Structure Methods, by Foresman, J.B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods and the comprehensive book:
AB INITIO Molecular Orbital Theory. by  Warren J. Hehre, Leo Radom, Paul von R. Schleyer, John Pople.
Reading for Lec 21, Fri. 3mar17
Electron correlation: Levine 16.1-16.3:  Try to get some grasp of the concepts of: dynamic vs. static correlation;
CSFs (configuration state functions; and some notion of what the 3 main methods of attaining correlation (besides DFT)
are about:  CI, MPn, and coupled cluster (CC).
Reading for Lec 22, Mon. 6mar17
Same as for Lec 21, but include Levine pp379-80 and sec.13.10-11.  This will probably help on Prob. 3 of HW 4
Also the tutorial used in the last lecture at  www.molcalx.com.cn/wp-content/uploads/2015/01/Gaussian09W_tutorial.pdf
GAUSSIAN 09W TUTORIAL
should be helpful for future Gaussian 09 exercises that are planned.
 Reading for Lec 23, Wed. 8mar17:   Some useful links

http://www.gaussian.com/

GaussView5 links:

wiki.crc.nd.edu/wiki/images/d/d7/Gaussview-5-ref.pdf

https://comp.chem.umn.edu/Chem8021/gv.pdf

 Reading for Lec 24, Fri. 10mar17: DFT

Lecture 24 will use material on DFT from Levine Sec. 16.5, pp 552-572 and on highly accurate

Composite Methods, Levine Sec. 16.6, pp572-574

A much lighter, concise, clear overview by Car is recommended before reading Levine.

 

Reading for Lec 25 & 26, Mon-Wed. 20-22mar17: Symmetry Overview
Levine Ch. 12,pp328-341; especially the Summary, p341.
 Reading for Lec 27, Fri. 24mar17:
Born-Oppenheimer Approximation in Levine and Wikipedia
Reading for Lec 30,31, Fri. 31mar17, Mon. 3apr.17
Reading for Lec 32,33, Wed,Fri. 5,7 apr17
Levine, Chapter 9, Sec. 9.8 Time-Dependent Perturbation Theory
Reading for Lec 34, Mon. 10apr17
Reading for Lec 35, Wed. 12apr17
Finish previous reading

 

 

 

 

 

Solutions to Homework/Exams

 

 

 

 

Links

http://www.colby.edu/chemistry/PChem/eigen.html

Electron Diffraction-HatachiPage

Two-Slit movie