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

Ei enable interrupts instruction , EI Enable Interrupts  Instruction ...

EI Enable Interrupts  Instruction The interrupt enable flip  flop  is set  and all the interrupts  of 8085  microprocessor are  enabled  which are  disabled  by DI  instructi

#title., what is plane transmission grating/?

what is plane transmission grating/?

Inquire, how we can say that 3 phase induction motor is short curcited pra...

how we can say that 3 phase induction motor is short curcited practically?

First generation 1946- 1654 - history of computer, First Generation (1946- ...

First Generation (1946- 1654) In the  first  generation computer  vacuum tubes and valves were used. These computer were very large in size ( thousands of square feet on the fl

Phisics, deriving formula of the frictional force

deriving formula of the frictional force

Illustrate the photo-conductive cell, Illustrate in detail digital encoders...

Illustrate in detail digital encoders. Illustrate the following with their application: Photo-conductive cell Photo-voltaic cell

Advantages of a.c generator - the alternator, 1) only one pair of slip ring...

1) only one pair of slip rings are required (to energise the rotating field coil) regardless of the number of phases produced by the alternator (three phases is common because of t

Meter field testing and installation practices, Meter Field Testing and Ins...

Meter Field Testing and Installation Practices Here, we discuss the installation, commissioning and field testing of meters. Energy Meters - Installation and Commissionin

Describe the physical properties and uses of the brasses, Describe the phys...

Describe the physical properties and uses of the Brasses. Brass - It is an alloy of copper and zinc along with 60 percent copper and 40 percent zinc. Its properties are- 1.

Plagiarised Content, Your site is full of plagiarised content even though y...

Your site is full of plagiarised content even though you claim to be and I quote "Plagiarism Free". You should not be charging for this content, the site and service is a fraud.

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