Huckel theory - quantum and spectroscopy, Mechanical Engineering

Assignment Help:

(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).


Related Discussions:- Huckel theory - quantum and spectroscopy

Corrosion resistance of the nickel-based alloys, Q. Corrosion resistance of...

Q. Corrosion resistance of the nickel-based alloys? The corrosion resistance of the nickel-based alloys can also be significantly affected by other variables such as velocity a

Air transportation, AIR TRANSPORTATION: Air transportation has grown r...

AIR TRANSPORTATION: Air transportation has grown rapidly all over the world and in India too. Its main advantages are speed, good safety record, military use, ability to serve

Derive the expression of torque in closely excited system., Q.   Derive the...

Q.   Derive the expression of torque developed in closely excited magnetic system. Clearly explain then assumption made.   Sol. Double - Excited System   A doubly - ex

Furnace, Tell me the type of furnace and their principle

Tell me the type of furnace and their principle

Acceleration of the two blocks, In the drawing, the weight of the block on ...

In the drawing, the weight of the block on the table is 380 N and that of the hanging block is 215 N. Ignore all frictional effects, and assuming the pulley to be massless.

Gmaw power source, GMAW POWER SOURCE A power source wit h a flat charac...

GMAW POWER SOURCE A power source wit h a flat characteristics is almost universally used for GMAW process as it provides self adjustment and stabilisation of the arc. Also it m

Manufacturing Technology, b) Differentiate between Hot and Cold working pro...

b) Differentiate between Hot and Cold working process. What are their advantages and disadvantages? Illustrate with examples.

Synthesize a mechanism to prepare a function, Synthesize a mechanism to pre...

Synthesize a mechanism to prepare a function y = log x for 1≤ x ≤ 2 where three precision points are needed, for these precision points Calculate φ 2 , φ 3 and ψ 2 , ψ 3 ; if Δφ

Statics, what are the applications of statics in engineering

what are the applications of statics in engineering

Write Your Message!

Captcha
Free Assignment Quote

Assured A++ Grade

Get guaranteed satisfaction & time on delivery in every assignment order you paid with us! We ensure premium quality solution document along with free turntin report!

All rights reserved! Copyrights ©2019-2020 ExpertsMind IT Educational Pvt Ltd