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

Newtons first law, Problem: Newton's First Law Newton's First Law of Mo...

Problem: Newton's First Law Newton's First Law of Motion says that, in the absence of external forces, an object at rest stays at rest and an object in motion continues at cons

Find out stress - strain and elongation of bar, Find out stress - strain an...

Find out stress - strain and elongation of bar: A circular rod having diameter 20 m and 500 m long is subjected to the tensile force of 45kN. The modulus of elasticity for st

Design study, how to produce a design that meets the specification given: B...

how to produce a design that meets the specification given: Beam Dimensions W, H and T, where H=2W and T=W/20 • Bolt Size D1 • Side Plate thickness T2 and width W2 • Cradle Plat

What is the difference between mis and erp, MIS MIS:- Management Infor...

MIS MIS:- Management Information System Produces reports on user demand MIS is use for the Decision making reports It Collect data form of all department then produce

Design for dynamic and wear loads, A gear drive is needed to transmit a max...

A gear drive is needed to transmit a maximum power of 22.5KW. The velocity ratio is 1:2 and r.p.m. of the pinion is 200. The centre distance between the shafts can be taken as 600m

Write down the uses of vernier caliper and steel rule tools, Write down the...

Write down the uses of following tools and make neat sketches of the same : (a) Vernier Caliper (b) Steel Rule

Combustion chamber or clearance volume, Combustion Chamber ( or Clearance ...

Combustion Chamber ( or Clearance Volume ) : Combustion chamber is a space between the cylinder head and the piston top when the piston is at top dead center (TDC). The combustio

Venturi tube-main components of a carburettor , Venturi Tube: A ventu...

Venturi Tube: A venturi is basically an air passage that has a shape similar to that shown in Figure that is narrower at the middle known as venturi tube. As air travels thro

Loop transfer function, Obtain the closed loop transfer function of the sys...

Obtain the closed loop transfer function of the system shown:

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