Ask Question, Ask an Expert

+61-413 786 465

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

Assignment -data is given on which want to do computational

Assignment - Data is given on which want to do computational production planning using Metaheuristic MATLAB Programming: 1) Ant Colony Algorithm on both Partial and Total Flexible Problem. 2) Bee Algorithm on both Partia ...

Assignment - matlab programmingusing appropriate matlab

Assignment - MatLab Programming Using appropriate MatLab syntax, write the code required to analyse and display the data as per the problem description. The order of the MatLab Program should be as follows: Variables and ...

Prepare a 3 - 10 pages long reportprepare a presentation

Prepare a 3 - 10 pages long report Prepare a presentation with 5 - 9 slides. The slides will include introduction (need and similar work), theoretical background (tested neural networks), Data, Results (Comparison of the ...

Assignmentafter the success of your robo-advice venture you

Assignment After the success of your robo-advice venture you decide to explore alternative sources of profitability for your company. You realize that Australian investors are often forced to chose between expensive acti ...

Assignment -we have daily gridded rainfall data of 40 years

Assignment - We have daily gridded rainfall data of 40 years and structure of the dataset is like below; Lat = [6.5:0.25:38.5]; Lon = [66.5:0.25:100]; Rainfall (135x129x365x40) (Lon, Lat, days, years). Now, we looking fo ...

Lab assignment - matlab matrix relationallogical operators

Lab Assignment - MATLAB Matrix, Relational/Logical Operators and Plotting This laboratory exercise/assignment will involve you 1) practicing multiplication operators in MATLAB; 2) practicing relational and logical operat ...

Question a safe prime is a prime number that can be written

Question : A safe prime is a prime number that can be written in the form 2p + 1 where p is also a prime number. Write a MATLAB script file that finds and displays all safe primes between 1 and 1000.

Suppose that a student has the option of enrolling for a

Suppose that a student has the option of enrolling for a single elective during a term. The student must select a course from a limited list of options: "English, " "History, " "Biology, " "Computer, " or "Math." Constru ...

Suppose that you have used some concept learning algorithm

Suppose that you have used some concept learning algorithm to learn a hypothesis h1 from some training data. You are interested in knowing the accuracy that the hypothesis can be expected to achieve on the underlying pop ...

Assignmentq1 find the laplace transforms of the following

Assignment Q.1 Find the Laplace transforms of the following functions: (a) t 2 + at + b and (b) sin(2nΠt/T) Q.2 Find f (t) for the following F(s) = α[ f (t)]. (i) 5/(s + 3), (ii) 1/s 2 + 25, (iii) 1/s(s+1) Q.3 Find the L ...

  • 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

Why might a bank avoid the use of interest rate swaps even

Why might a bank avoid the use of interest rate swaps, even when the institution is exposed to significant interest rate

Describe the difference between zero coupon bonds and

Describe the difference between zero coupon bonds and coupon bonds. Under what conditions will a coupon bond sell at a p

Compute the present value of an annuity of 880 per year

Compute the present value of an annuity of $ 880 per year for 16 years, given a discount rate of 6 percent per annum. As

Compute the present value of an 1150 payment made in ten

Compute the present value of an $1,150 payment made in ten years when the discount rate is 12 percent. (Do not round int

Compute the present value of an annuity of 699 per year

Compute the present value of an annuity of $ 699 per year for 19 years, given a discount rate of 6 percent per annum. As