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

Sinusoidal steady-state phasor analysis, Q. Sinusoidal steady-state phasor ...

Q. Sinusoidal steady-state phasor analysis? The kind of response of a physical system in an applied excitation depends in general on the type of excitation, the elements in the

Demodulators for FM, Demodulators for FM Figure  shows a block diagram ...

Demodulators for FM Figure  shows a block diagram of a general FM demodulator, which is implemented by generating an AM signal whose amplitude is proportional to the instantane

Explain internal data bus, Q. Explain Internal Data Bus? Internal Data ...

Q. Explain Internal Data Bus? Internal Data Bus: A bus which operates only within internal circuitry of the CPU, communicating among internal caches of memory which are part of

Microcontroller interfacing, The conveyor system is driven by a 240 Volt 50...

The conveyor system is driven by a 240 Volt 50 Hz AC motor requiring a continuous 1 Amp supply. The conveyor has single direction operation. The loading mechanism for the winder

Design a circuit using op-amp amplifier, Design a circuit using op-amp that...

Design a circuit using op-amp that will reject the 60kHz power line noise and also reject high signal frequency above 800Khz. The stop-band width around the 60kHz centre frequency

Construct the corresponding transfer function, Consider the following IIR f...

Consider the following IIR filter. The initial input data sequence is given by x n = [10 15 20 15 8 6 9 0 0 0] Construct a table that shows the corresponding signal values at

Determine the induced voltage at full load, A 100-kW, 250-V shunt generator...

A 100-kW, 250-V shunt generator has an armature-circuit resistance of 0.05  and a field- circuit resistance of 60 . With the generator operating at rated voltage, determine the i

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