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

Express the instantaneous power, Q. On a per-phase basis, let v = √2 V cos ...

Q. On a per-phase basis, let v = √2 V cos ωt and i = √2 I cos (ωt - θ). (a) Express the instantaneous power s(t) in terms of real power P and reactive power Q. (b) Now consid

Accounting, I need the solutions for this assignment

I need the solutions for this assignment

Testing for continuity-earthing, Testing for Continuity : You may have obs...

Testing for Continuity : You may have observed sometimes that when all the connections in the appliance as well as the plug are made properly the appliance may still not work. Thi

Electromagnetic fields and waves, QUESTION: Electromagnetic Fields and Wave...

QUESTION: Electromagnetic Fields and Waves (a) Illustrate with help of diagrams the Cartesian, Cylindrical and Spherical coordinate systems. (b) Lay down the assumptions fo

Explain segment assembler directive, Explain SEGMENT assembler direct...

Explain SEGMENT assembler directive with example. SEGMENT: This directive described to the assembler the start of a segment along with name segment-name. The seg

Impedance / DUTT, 3) The impedance for a 120 km, 230-kV line is given as j ...

3) The impedance for a 120 km, 230-kV line is given as j 0.9 ohm/km and j 0.6 ohm/km for self and mutual terms respectively; resistance is neglected. The mho characteristic for the

Eletronic circuits, compensation techniques and biasing arrangements of q-p...

compensation techniques and biasing arrangements of q-point

LED, what ternary alloy, composition and binary substrate can be used for ...

what ternary alloy, composition and binary substrate can be used for an LED at 1.55 µm optical fiber windo

Evaluate the four parameters of the hybrid model, Q. Show that any amplifie...

Q. Show that any amplifier represented by the model of Figure of the text can also be represented by themore general hybridmodel of Figure. Evaluate the four parameters of the hybr

Briefly explain energy and power, Q. Briefly Explain Energy and Power? ...

Q. Briefly Explain Energy and Power? If a charge dq gives up energy dw when going from point a to point b, then the voltage across those points is defined as v = dw/dq If

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