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

Explain the operation of oscillators, Q. Explain the operation of oscillato...

Q. Explain the operation of oscillators. Oscillator is a circuit that changes dc energy from the power supply into ac energy. An amplifier provided with a positive feedback bec

Illustrate breakpoint analysis, Q. Illustrate Breakpoint Analysis? When...

Q. Illustrate Breakpoint Analysis? When a circuit consists of two or more ideal diodes, it will have several distinct operating conditions resulting from the off and on states

Compare in-channel signalling with common channel signalling, Q. Compare in...

Q. Compare in-channel signalling with common channel signalling? Network wide signalling also involves end to end signalling between originating exchange and the terminating ex

Can you show binary number formats, Q. Can you show Binary Number Formats? ...

Q. Can you show Binary Number Formats? We in general write binary numbers as a sequence of bits (bits is short for binary digits) and we have defined boundaries for these bits.

Define and explain numerical aperture, Define and explain Numerical apertur...

Define and explain Numerical aperture? Figure shown below shows an incident ray to the fibre, The light bends at two interfaces, one at the air- core interface and the

Impact of abnormal solar winds on the earth, (a) Provide examples of intent...

(a) Provide examples of intentional electromagnetic sources and examples of unintentional sources. (b) Describe the process of the formation of lightning. (c) Reduce each of

Explain thevenin''s theorem procedure, Thevenin's theorem procedure:   1. ...

Thevenin's theorem procedure:   1.  Open circuit R L and find Thevenin's voltage (V TH ). 2.  Find Thevenin's resistance (R TH ) when voltage source is short circuit or curren

Explain working of inverting summing amplifier, Q. Explain working of Inver...

Q. Explain working of Inverting Summing Amplifier? The circuit of Figure is extended by adding other input points, as shown in Figure. Because of the virtual ground at terminal

Discuss the characteristics of embedded systems, Problem : a) What is a...

Problem : a) What is an "Embedded System"? Discuss the characteristics of Embedded Systems. b) Describe three downfalls of "Embedded Systems". c) Explain the difference b

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