Core electron binding energies, Electrical Engineering

Assignment Help:

Perform a Hartree-Fock geometry optimization calculation of butadiene using a minimal basis set. Repeat with the 6-311G(d,p) basis set, using the optimized minimal basis set geometry as the starting point.

(a) Compare the results of the two calculations with each other and any available experimental geometry data. Discuss the extent of agreement and the nature of any differences.

(b) Considering the 6-311G(d,p) calculation, state the symmetry and ground state electronic configuration of butadiene.

(c) Using Koopmans' theorem, predict the core electron binding energies. Include qualitative descriptions of the corresponding core molecular orbitals. Comment on the level of (dis)agreement between the two calculations.

(d) Considering the 6-311G(d,p) calculation, describe the four lowest energy unoccupied orbitals. Include the correct symmetry labels, energies, and qualitative descriptions.

(e) Which core-to-valence excitations involving the four MOs considered in part (d) are dipole allowed?


Related Discussions:- Core electron binding energies

Transistor configurations, TRANSISTOR CONFIGURATIONS: Transistor circu...

TRANSISTOR CONFIGURATIONS: Transistor circuits may be categorized into three configurations based on which terminal is common to both of the input and output of circuit. Th

Explain the purpose of the global descriptor table register, Explain the pu...

Explain the purpose of the global descriptor table register. The GDTR stand for global descriptor table register and IDTR stand for interrupt descriptor table register conta

Find an expression for the instantaneous force, Q. Let the solenoid carry a...

Q. Let the solenoid carry an alternating current of 10 A (rms) at 60 Hz instead of the direct current. Find an expression for the instantaneous force.

What is a bode plot and what are i''s uses, Q. (i) What are the different t...

Q. (i) What are the different types of plots for frequency response in an RC coupled amplifier?     (ii) What is a Bode Plot? What are it's uses? The different types of

Assembly language, To find out the largest of ten 8 bit numbers. Method: Th...

To find out the largest of ten 8 bit numbers. Method: The numbers are stored in consecutive memory locations. The counter register is initialized with 0A and the address pointer po

Explain synchronisation and parallel operation, Explain Synchronisation and...

Explain Synchronisation and Parallel Operation Generation, transmission and distribution of electric power have to be conducted in an efficient and reliable way at a reasonable

Program implementing the conjugate gradient method, Write a program impleme...

Write a program implementing the conjugate gradient method (un-preconditioned). Solve the  matrix equation corresponding to a finite difference node-spacing, h = 0.02m in x and y d

Show typical performance parameters for voltage regulators, Q. Show Typical...

Q. Show Typical performance parameters for voltage regulators ? Typical performance parameters for voltage regulators are · Line regualtion · Load regulation · Tempara

Define the objectives of load flow analysis, Define the Objectives of Load ...

Define the Objectives of Load Flow Analysis The objectives of load flow analysis are: (i) To analyse an existing power system, future expansion or a new power system plan.

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