Ask Question, Ask an Expert

+1-415-315-9853

info@mywordsolution.com

Ask MATLAB Expert

Quantum and Spectroscopy:

(a) Huckel Theory: Using Huckel theory, prepare a program which solves for the molecular orbitals and energy levels in a conjugated or aromatic hydrocarbon (that is, ethylene, butadiene, or benzene, cyclobutadiene, and so on.). The program must accept as input, in a GUI text window, a description of the molecule (that is, if linear, how many carbons, if aromatic, how many carbons). The algorithm will use matrix-based methods to solve simultaneous linear equations as illustrated in any p-chem book. Output will comprise of the values of the energies and molecular orbitals. Plot, in subplots, the molecular orbitals as the linear combination of 2p atomic orbitals (define your coordinate system and pick your favorite one).

(b) Vibronic Spectroscopy: In the harmonic oscillator approximation, simulate the So-S1 absorption spectrum of a diatomic. The simulation must convey both the energies of the transitions, and the relative intensities (think about Franck-Condon factors). Input must comprise the force constants in the ground and excited states (remember this determines the steepness of the wells, and the vibrational energy separation in each state) and re, the internuclear bond distance, in each state. The shift in relative re will determine the Franck-Condon factors of each transition (think about how to find out constructive interference of two vibrational wavefunctions that may be shifted with respect to on another).

Output the simulated absorption spectrum on the GUI.

(c) Particle in a Box 1 (from Dr. Liebman): You will remember that the energy of a particle in a 3 (and 2) dimensional box is defined by 3 (or 2) quantum numbers. This brings up the concept of degeneracy: a particle with quantum numbers nx, ny, and nz = 3, 3, and 3 has the same energy as a particle with quantum numbers nx, ny, and nz = 1, 1, and 5, and so on. The problem comes up whether or not there are any patterns to the degeneracy (Does this only happen with odd numbers? Are there certain patterns of odd numbers that give rise to degeneracy, and so on) Computers can, of course, find out a set of energy levels very rapidly. Can you create a pattern-recognition algorithm to identify degeneracy patterns? It would also be nice to display, on a GUI, the pattern and show the user (that is, a p-chem student) what this degeneracy pattern is. (N.B. – Dr. Liebman has indicated that identifying such patterns in degeneracy might be a publishable piece of work).

MATLAB, Engineering

  • Category:- MATLAB
  • Reference No.:- M9327

Have any Question? 


Related Questions in MATLAB

Implement copy-move image forgery detection in matlabpaper

Implement Copy-move image forgery detection in Matlab. Paper - Copy-move image forgery detection based on Gabor magnitude by Jen-Chun Lee. With advancement of media editing software, even people who are not image process ...

1obtain the uncoded ber performance of bpsk modulation over

1. Obtain the uncoded BER performance of BPSK modulation over AWGN and Rayleigh fading channels through computer simulation. Select a suitable range of Eb/NO so that you obtain the BER in the range of (approximately) 10 ...

Consider the signal vt given belowwrite a matlab script to

Consider the signal v(t) given below. Write a MATLAB script to do the following (a) Display v(t) and v(2t-1) in window 1 by using subplot. (b) Display both the even component and odd component of v(t) in window 2 by usin ...

Labobjectiveslearn how to create vectors and matrices in

Lab Objectives ? Learn how to create vectors and matrices in MATLAB ? Become familiar with some of the built-in MATLAB functions and how they work Deliverables ? Submit your pre-lab answers in Bblearn under the Lab 2 pre ...

Problem 1 the two foremost aerospace companies in the usa

PROBLEM 1: The two foremost aerospace companies in the USA are Lockheed and Boeing. They often compete for government contracts. A major factor in awarding a contract is the claimed reliability of the given system to be ...

Qestion 11 introductionmeasurements have been made of a

Question 1: 1 Introduction: Measurements have been made of a cantilever beam's deflection (stored in the file ass2q1in.csv). You must determine what type of loading has been applied and the magnitude of the load. There a ...

Discrete communicationsobjectiverevision of fundamental

Discrete Communications Objective: Revision of fundamental concepts and demonstration of necessary foundation skills. Assessment: The assignment will comprise 20% of your final mark and all ten problems will be of equal ...

Assignment 1 -question 1 design a pumping system that will

Assignment 1 - Question 1: Design a pumping system that will transfer raw water from Reservoir A to Reservoirs B and C. A control valve shall be located in Line D-C next to Reservoir C to control the share of flow betwee ...

Problem - the state estimation equation in the discrete

Problem - The state estimation equation in the discrete Kalman filter is x ^ (n|n) = A(n - 1)x ^ (n - 1|n - 1) + K(n)[y(n) - C(n)A(n - 1)x ^ (n - 1|n - 1)] Thus, given the state transition matrix A(n) and the observation ...

Part -1introduction to programming with matlab1 the

Part -1: Introduction to Programming with MATLAB 1. The function move_me is defined like this: function w = move_me(v,a). The first input argument v is a row-vector, while a is a scalar. The function moves every element ...

  • 4,153,160 Questions Asked
  • 13,132 Experts
  • 2,558,936 Questions Answered

Ask Experts for help!!

Looking for Assignment Help?

Start excelling in your Courses, Get help with Assignment

Write us your full requirement for evaluation and you will receive response within 20 minutes turnaround time.

Ask Now Help with Problems, Get a Best Answer

A cola-dispensing machine is set to dispense 9 ounces of

A cola-dispensing machine is set to dispense 9 ounces of cola per cup, with a standard deviation of 1.0 ounce. The manuf

What is marketingbullwhat is marketing think back to your

What is Marketing? • "What is marketing"? Think back to your impressions before you started this class versus how you

Question -your client david smith runs a small it

QUESTION - Your client, David Smith runs a small IT consulting business specialising in computer software and techno

Inspection of a random sample of 22 aircraft showed that 15

Inspection of a random sample of 22 aircraft showed that 15 needed repairs to fix a wiring problem that might compromise

Effective hrmquestionhow can an effective hrm system help

Effective HRM Question How can an effective HRM system help facilitate the achievement of an organization's strate