Huckel theory - quantum and spectroscopy, Mechanical Engineering

(1) Huckel Theory: Using Huckel theory, write a program that solves for the molecular orbitals and energy levels in a conjugated or aromatic hydrocarbon (i.e. ethylene, butadiene, etc., or benzene, cyclobutadiene, etc.). The program should accept as input, in a GUI text window, a description of the molecule (i.e., if linear, how many carbons, if aromatic, how many carbons). The algorithm will use matrix-based methods to solve simultaneous linear equations as described in any p-chem book. Output will consist 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).

Posted Date: 4/1/2013 1:46:32 AM | Location : United States







Related Discussions:- Huckel theory - quantum and spectroscopy, Assignment Help, Ask Question on Huckel theory - quantum and spectroscopy, Get Answer, Expert's Help, Huckel theory - quantum and spectroscopy Discussions

Write discussion on Huckel theory - quantum and spectroscopy
Your posts are moderated
Related Questions
Throttle Free Play Adjustmen: A smooth operation of the throttle ensures proper acceleration of the vehicle according to the requirement of the rider. If the throttle cable is kin

Find out the axial moment of inertia: Find out the axial moment of inertia of a rectangular area of base b and height d around centroidal axis GX and the base B 1 B 2 . So

Q. Explain about water De-Oiling process? The De-Oiling process consists of three major components: The Surge and Skim Tank which reduces PW oil content to 100 ppm I

Q. Use of High temperature material in Superheaters? Typically superheaters and reheaters provide service lives of approximately 15 years (i.e. half the expected service life o

Determine resultant of four forces: D etermine resultant of four forces tangent to the circle of radius 3m shown in the figure given below.  What will be the location of it

What are the advantages and disadvantaged of locomotive boilers

Find out their common velocity: An aeroplane weighing 40 kN horizontally moves with a velocity of 20 m/sec (72 kmph, that means 72 km per hour). A helicopter of weight 20 kN i

Q. Explain the protocol for stress testing? The protocol for stress testing should be structured to include the following: 1) Continuous ECG monitoring. 2) Hard copy ECG

Consider the rocket on a test stand as described in Chapter 3 of the lecture notes. The nose of the rocket is fixed. The rocket is of length L, constant EA and constant m, mass per

Evaluate Bending moment for overhanging beam: Draw the shear force & bending moment diagrams for 15 m span overhanging beam, that overhangs on both sides. This is subjected to