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

#title.scale, actual division 2km is shown as 1 cm in a map.construct a cle...

actual division 2km is shown as 1 cm in a map.construct a clean scale to measure km which can travel a distance upto 30 km.Show measurement of 18 km in the scale

Governor, Use of hartung governor

Use of hartung governor

Calculate the maximum bending movement, A beam, 6 m long is simply supporte...

A beam, 6 m long is simply supported at the ends, and carries a uniformly distributed load of 15 KN/m and three loads of 10 KN, 20 KN and 30 KN acting respectively at the centre po

Alignment of piping flanges, Q. Alignment of piping flanges? Alignment ...

Q. Alignment of piping flanges? Alignment of piping flanges shall be in accordance with ASME B16.5. This code specifies that: • Flange centerline misalignment must be within

the log and the ramp, A 228 kg log is pulled up a ramp by means of a rope ...

A 228 kg log is pulled up a ramp by means of a rope that is parallel to the surface of the ramp. The ramp is inclined at 30.0° with respect to the horizontal. The coefficient of ki

Principal design criterion of plant layout, Q. Principal design criterion o...

Q. Principal design criterion of Plant layout? Safety-in-Design is a key factor associated with the layout design of any facility. The principal design criterion is to minimize

Material science, what is the main process to get steel hard

what is the main process to get steel hard

Thermodynamics, Show that heat is a path path function and not a property...

Show that heat is a path path function and not a property of system

What do you mean by heat transfer, What do you mean by Heat Transfer ? Comp...

What do you mean by Heat Transfer ? Compare (i) Work done with Heat Transfer (ii) Thermodynamics with Heat Transfer. State whether Heat Transfer is a path function or state functio

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