Solid state and Quantum chemistry (CUNT2473)

Teacher

Dr. Shraban Kumar Sahoo

Category

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Credit:  (3-0-1) (T-P-Pro)

Course objective

  • To have sound knowledge on concepts of quantum chemistry.
  • To understand the structure bonding in solids and their mechanical behavior.
  • To have sound understanding on structure of atom and quantum mechanical treatment of various type of bondings.

Course Outcomes

COs Course outcomes Mapping COs with POs (High-3, Medium-2, Low-1)
CO1 After the completion of the course, students will have sound knowledge on concepts of quantum chemistry. PO1 (3)
CO2 Explain the concept of solid crystal. PO2(3)
CO3 Students will be able to apply the concepts for various problems solving regarding structure and bonding of compunds. PO3(2), PO4 (1)

Module I :Solid state: Crystal structures; Bragg’s law and applications; band structure of solids.  Chemistry in nanoscience and technology. Crystal systems and lattices, Miller planes, crystal packing, crystal defects, ionic crystals, structures of AX, AX2, ABX3 type compounds, spinels, band theory, metals and semiconductors.   (4 hours)

Module II: Basic principles of quantum mechanics: Postulates of quantum mechanics; operator algebra; exactly- solvable systems: particle-in-a-box, Schrodinger equation and discussion of solutions of the Schrodinger equation to some model systems viz., particle in a box.                                                                                                            (4 hours)

Module III:Harmonic oscillator and the hydrogen atom, including shapes of atomic orbitals;                                                                                                   (4 hours)

Module IV: Orbital and spin angular momenta; tunneling, Angular Momentum Ordinary angular momentum, generalized angular momentum, eigenfunctions for angular momentum, eigenvalues of angular momentum, operator using ladder operators, addition of angular moments, spin, antisymmetry and Pauli exclusion principle. (4 hours)

Module V:Approximate methods of quantum mechanics: Variational principle; perturbation theory up to second order in energy, The variation theorem, linear variation principle. Perturbation theory (first order and nondegenerate). Applications of variation method and perturbation theory to the Helium atom.                (4 hours)

Module VI: Atomic structure and spectroscopy; term symbols; many-electron systems and antisymmetry principle.                                                                        (4 hours)

Module VII:Chemical bonding in diatomics; elementary concepts of MO and VB theories; Huckel theory for conjugated n-electron systems:Huckel theory of conjugated systems, bond order and charge density calculations. Applications to ethylene, butadiene, cyclopropenyl radical, cyclobutadiene etc.

Data analysis: Mean and standard deviation; absolute and relative errors; linear regression; covariance and correlation coefficient.                                                 (6 hours)

 

Project:

Students shall have to complete a given project related to the domain topics and submit report.

 

Session-1

Crystal structures; Bragg’s law and applications; band structure of solids.

Session-2

Chemistry in nanoscience and technology.

Session-3

Crystal systems and lattices, Miller planes, crystal packing, crystal defects, ionic crystals, structures of AX, AX2, ABX3 type compounds

Session-4

Band theory, metals and semiconductors

Session-5

Postulates of quantum mechanics; operator algebra; exactly- solvable systems

Session-6

Particle-in-a-box, Schrodinger equation

Session-7

Discussion of solutions of the Schrodinger equation to some model systems viz., particle in a box.

Session-8

discussion of solutions of the Schrodinger equation to some model systems viz., particle in a box.

Session-9

Harmonic oscillator

Session-10

hydrogen atom, including shapes of atomic orbitals

https://www.youtube.com/watch?v=ovuNVBpDUQc

https://www.youtube.com/watch?v=s3JWt0YbtXg

Session-11

Orbital and spin angular momenta; tunneling, Angular Momentum Ordinary angular momentum, generalized angular momentum

https://www.youtube.com/watch?v=nnenqcKkwRc&t=116s

https://www.youtube.com/watch?v=o8gfj3GSsfI

Session-12

Eigenfunctions for angular momentum, eigenvalues of angular momentum, operator using ladder operators

https://www.youtube.com/watch?v=lBiB1min-4o

https://www.youtube.com/watch?v=NES1c8h2koc

Session-13

Addition of angular moments, spin, antisymmetry and Pauli exclusion principle

https://www.youtube.com/watch?v=nwA8UEoViGk

https://www.youtube.com/watch?v=I3kha9ZwPQk

Session-14

Variational principle; perturbation theory up to second order in energy

https://www.youtube.com/watch?v=I6WPKPc-i2U

https://www.youtube.com/watch?v=4ldTnXQBMc8

Session-15

The variation theorem, linear variation principle. Perturbation theory (first order and nondegenerate)

https://www.youtube.com/watch?v=16366LcHsMQ

Session-16

Applications of variation method and perturbation theory to the Helium atom. 

https://www.youtube.com/watch?v=F49UHvqHSMw

https://www.youtube.com/watch?v=I6WPKPc-i2U

Session-20

Huckel theory for conjugated n-electron systems:Huckel theory of conjugated systems, bond order and charge density calculations.

https://www.youtube.com/watch?v=DBMrMRGbduA

https://www.youtube.com/watch?v=AJINqjTmcYU

Session-21

Applications to ethylene, butadiene, cyclopropenyl radical, cyclobutadiene etc.

https://www.youtube.com/watch?v=nvn_GPVfJlU

https://www.youtube.com/watch?v=7r0nZqHE7xk

Session-22

Data analysis: Mean and standard deviation; absolute and relative errors; linear regression; covariance and correlation coefficient.

https://www.youtube.com/watch?

v=lBB4stn3exM&list=PLU6SqdYcYsfLeej_640C9vsR5FgmUF5Up

https://www.youtube.com/watch?v=QAEZOhE13Wg

Our Main Teachers

Shraban Kumar Sahoo completed his master degree in Chemistry from NIT Rourkela, in 2014 and his Ph.D. in Material and Industrial chemistry from NIT Rourkela in 2019 on thesis entitle “Graphene based metal oxide nanocomposites for removal of toxic pollutants from synthetic as well as industrials waste water”. During his PhD, he published one ACS, […]