Sunday, February 5, 2017

Introduction to Quantum Chemistry in a simplified way


This Scanned Figure 1 tell us about complete CSIR NET Syllabus of Quantum Chemistry in my words.What kind of problem do we face when we solve Many electron System.

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This Scanned Figure 2 tell us about to describe state of the system in Classical Mechanics(C.M.) and Quantum Mechanics(Q.M.).

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This Scanned Figure 3 tell us about some basic questions from Quantum Postulate.

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This Scanned Figure 4 tell us about some basic questions from Quantum Postulate(Here N.A. means NonAcceptable).

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This Scanned Figure 5 tell us about operators in Quantum Mechanics(Q.M.).

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This Scanned Figure 6 tell us about Hermitian operator Properties and average value calculate in a discrete system.





 This Scanned Figure 7 tell us about average value or expectation value in Quantum Mechanics(Q.M.).



This Scanned Figure 8.1 clear our concepts of average value.




This Scanned Figure 8.2 clear our concepts of normalization, Standard Deviation(S.D.) when average value=particular eigenvalue.



 This Scanned Figure 9.1 clear our concepts of Standard Deviation and its relation with commutators, commutators properties.





This Scanned Figure 9.2 clear our concepts of difference between Classical Mechanics(C.M.) and Quantum Mechanics(Q.M.)



This Scanned Figure 10 tell us about What kind of wavefunction do we deal in Quantum Mechanics, about Standing Wave and Stationary States.


  

This Scanned Figure 11.1 clear our concepts of commutators in terms of linear momentum by solving previous year CSIR NET Question Paper.




This Scanned Figure 11.2 clear our concepts of commutators by solving previous year CSIR NET Question Paper.



This Scanned Figure 12 clear our concepts of commutators in terms of angular momentum.





This Scanned Figure 13.1 clear our concepts of rigid rotor model and Laplacian operator in terms of a spherical coordinate.





This Scanned Figure 13.2 clear our concepts of rigid rotor model: a square of angular momentum operator, the length of orbital angular momentum.



This Scanned Figure 13.3 clear our concepts of rigid rotor model: angular momentum operator in zth direction.




This Scanned Figure 14.1 solve simultaneous eigenfunctions of some angular momentum operators.This page provides a solution of one question which came on CSIR 2016 June. 



This Scanned Figure 14.2 continues solving of 14.1 part.




This Scanned Figure 15 clear our concepts of the length of orbital angular momentum in Quantum, Classical and in Bohr model and also explain about Space Quantization of Angular Momentum by solving d-Orbitals.



This Scanned Figure 16.1 first Column recalls rigid rotor model.The second Column explains the theory of Hydrogen atom.





This Scanned Figure 16.2 first Column recalls rigid rotor model.The second Column explains the theory of Hydrogen atom.

This Scanned Figure 16.3 tells about Radial Probability Distribution Function of different orbitals.





This Scanned Figure 17.1 tell us about Most Probable Radius, its order in different orbitals.



This Scanned Figure 17.2 tell us about Most Probable Radius in the 1S orbital.



This Scanned Figure 17.3 tell us about What is the relation of the average distance of the electron from the nucleus in Nth Orbit?What is the average potential, Kinetic energy in the Hydrogen atom?




 This Scanned Figure 18.1 solves selected Hydrogen atom questions from previous year CSIR NET. 


This Scanned Figure 20.1 clear our concepts of Particle in Box(left column) and Quantum Harmonic Oscillator(right column).



This Scanned Figure 20.2 clear our concepts of Particle in Box(left column) and Quantum Harmonic Oscillator(right column).




This Scanned Figure 21.1 clear our concepts of Particle in Box(left column) and Quantum Harmonic Oscillator(right column).



This Scanned Figure 21.2 clear our concepts of Particle in Box further.




This Scanned Figure 22 solve question of a Classically forbidden region which happens by quantum tunneling. 
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This Scanned Figure 23 solve question of kind of nodes form when the wave is 1-D,2-D, and 3-D.And also the difference in energies of First Excited and the Ground State of Particle in the 1-D box, 2-D square box and 3-D cubic box(this question came in CSIR JUNE 2015) and here I am providing its solution.
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This Scanned Figure 24 solve question based upon degeneracy of excited state of a particle in 3-D cubic box(this question came in CSIR DECEMBER 2015) and here I am providing its solution.And also energy and degeneracy of first excited state for a particle of mass m confined in a rectangular box with sides 2a and a( this question came in CSIR JUNE 2016) and here I am providing its solution.
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This Scanned Figure 25 solve the question of a particle in 1-D box for 0<x<a with given maximum energy.How many number(no.) of states are possible in Quantum Mechanics(Q.M.) and Classical Mechanics(C.M.)? AND What will be the Quantum Probability Density when n tends to infinite( this question came in CSIR JUNE 2013) and here I am providing its solution.)
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 This Scanned Figure 26 clear our concepts of Perturbation Theory and especially give more importance to first order correction of energy of Nth state.
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This Scanned Figure 27 clear our concepts of Perturbation Theory by solving a question when we do perturb in the particle in a box.
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This Scanned Figure 28 continue clear our concepts of Perturbation Theory by solving a question when we do perturb in the particle in a box.
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This Scanned Figure 29 clear our concepts of Perturbation Theory by solving a selected previous year CSIR NET questions(when perturb by delta function potential in the particle in a box, perturb to 1-D Harmonic Oscillator and Second Order Correction of Energy).
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This Scanned Figure 30 clear our concepts of Variational Principle by providing enough theory to become eligible to solve the question of Variational Principle.
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 This Scanned Figure 31 clear our concepts of Variational Principle by solving the question of 1-D Harmonic Oscillator by using different trial wavefunctions and then compare which trial wavefunction is the best to solve 1-D Harmonic Oscillator.
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This Scanned Figure 32 clear our concepts of Variational Principle by solving previous year CSIR NET question which deals what will happen when we add more functions in wavefunction by linear combination.
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This Scanned Figure 33 clear our concepts of Variational Principle by solving previous year CSIR NET question Which came in DECEMBER 2014.
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 This Scanned Figure 34 give the conclusion of Variational Principle and some important tips when we deal Variational Principle concepts.
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 This Scanned Figure 35 give an explanation about the Hamiltonian operator of Hydrogen molecular ion in terms of atomic units by using many approximations.
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This Scanned Figure 36 give ideas about how Important approximation: MO & VBT came by using Variational Method.
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This Scanned Figure 37 give an explanation about how to solve Hydrogen Molecular Ion by using MO Approximation(LCAO Technique), here LCAO represents Linear Combination of Atomic Orbitals.
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 This Scanned Figure 38 give an explanation about various notation of energy, its Physical Interpretation.This notation generally arises when we solve our system by using variational method for more than one atom system(e.x. diatomic system).
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 This Scanned Figure 39 give an explanation about the conclusion of the previous table i.e. page 38.
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This Scanned Figure 40 give an idea of how do we get the energy of homonuclear diatomic system by using MO Approximation.
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  This Scanned Figure 41 give an explanation about what are the energies of homonuclear diatomic system and its physical interpretation.
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This Scanned Figure 42 give differences about Ground State vs Excited State of Hydrogen Molecular Ion by using MO Approximation.
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This Scanned Figure 43 says about Ground state(G.S.) of Hydrogen molecule by using Molecular Orbital Theory Approximation. It also tells about how will you think trial wavefunction of hydrogen molecule G.S.
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This Scanned Figure 44 tells about trial wavefunction of hydrogen molecule G.S. by using Molecular Orbital Theory(MOT) Approximation.
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This Scanned Figure 45 tells about spatial part and spin wavefunction contributing in overall wavefunction(spin orbital).
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This Scanned Figure 46 tells about which spin function is correct for hydrogen molecule G.S. by using Molecular Orbital Theory(MOT) Approximation.
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This Scanned Figure 47 tells about overall wavefunction of hydrogen molecule G.S. by using Molecular Orbital Theory(MOT) Approximation. 
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This Scanned Figure 48 tells about symmetric spin function and antisymmetric spatial part wavefunction of hydrogen molecule triplet state by using Molecular Orbital Theory(MOT) Approximation. 
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This Scanned Figure 49 tells about overall wavefunction of hydrogen molecule triplet state by using Molecular Orbital Theory(MOT) Approximation. 
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This Scanned Figure 50 tells about overall wavefunction G.S. and triplet excited state of helium by using Molecular Orbital Theory(MOT) Approximation. 
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This Scanned Figure 51 tells about Slater Determinant which is very useful when we need to write wavefunction of multielectron.
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This Scanned Figure 52 tells about overall wavefunction of Helium Ground State by using Slater determinant.
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This Scanned Figure 53 tells about few possibilities of the overall wavefunction of Helium Excited State by using Slater determinant.
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This Scanned Figure 54 tells about correct overall wavefunction of Helium Excited State by using Slater determinant.
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This Scanned Figure 55 tells about overall wavefunction of Beryllium by using Slater determinant.
It also tells Slater determinant drawback.
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This Scanned Figure 56 solves Slater determinant related question which came in CSIR JUNE 2015.
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This Scanned Figure 57 continues solving previous page question.
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This Scanned Figure 58 solves Slater determinant related question which came in CSIR DECEMBER 2014.
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This Scanned Figure 59 solves spatial wavefunction of hydrogen molecule related from ionic terms which came in CSIR JUNE 2013.
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This Scanned Figure 60 solves Dissociation Energy and Ionization potential related question which came in CSIR DECEMBER 2014.