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

Show lumped-circuit elements, Electric circuits or networks are formed by i...

Electric circuits or networks are formed by interconnecting various devices, sources, and components. Although the effects of each element (such as heating effects, electric-?eld e

Determine the location and the value of the point charge, Q. The electric f...

Q. The electric field intensity due to a point charge in free space is given to be Determine the location and the value of the point charge.

Difference between neg and not instructions, Mention how do the NEG & NO...

Mention how do the NEG & NOT instructions differ in their functionality Here, NOT: The one's complement or logical inversion NEG: The two's complement or arith

Example of binary subtraction of negative number , Example of binary subtra...

Example of binary subtraction of Negative number Case 2.   Negative number is more than  the positive number ( i e, answer  is negative)  Example : Subtract 92 10 ( 101

Determine the low-pass filter and amplitude spectra, Q. Let a square-wave v...

Q. Let a square-wave voltage source having an amplitude of 5V, a frequency of 1 kHz, a pulse width of 0.5 ms, and an internal source resistance of 50  be applied to a resistive lo

What is the load resistance in ohms, Q. A 5-MVA, 66:13.2 kV, three-phase tr...

Q. A 5-MVA, 66:13.2 kV, three-phase transformer supplies a three-phase resistive load of 4500 kW at 13.2 kV. What is the load resistance in ohms as measured fromline to neutral on

State the drawbacks of in band and out band voice signalling, a. Enlist the...

a. Enlist the benefits and drawbacks of in band and out band voice signalling? b. Describe Channel Associated mode, Channel Non-Associated mode and QuasiAssociated mode of commo

What do you understand by progressive control, Q. What do you understand by...

Q. What do you understand by progressive control? Progressive Control: Step by step system is an example of progressive control. The connection is set up in stages, in response

Problem of current electricity, charges of +2q and -4q are fixed a distance...

charges of +2q and -4q are fixed a distance d apart as in figure_2(a).find electric field at the point A ,B and C (b) sketch roughly the electric field lines.

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