Core electron binding energies, Electrical Engineering

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?

Posted Date: 3/14/2013 2:33:58 AM | Location : United States







Related Discussions:- Core electron binding energies, Assignment Help, Ask Question on Core electron binding energies, Get Answer, Expert's Help, Core electron binding energies Discussions

Write discussion on Core electron binding energies
Your posts are moderated
Related Questions

Q. What do you mean by Retention of Risk? Retention of Risk: In case of this method, the organization voluntarily accepts the risk since either the risk is insignificant or its

what are the most 4 types of doping techinques in semiconductors

Pins  and Signals As  discussed  earlier that  8085  microprocessor  chip has 40 pins shown  various  pins  and signals of 8085  microprocessor. All  these  signals can be   c

Explain different stage in energy audit?

Q. Discuss the disadvantages of an RC coupled amplifier? RC coupled amplifiers have a few disadvantages. The resistors use dc power and so the amplifier has low efficiency. The

Management Process of Balanced Score Card The BSC (Balanced Score Card) proposes four a new management processes which separately and in combination, contributes to linking lo

Q. A 20-kVA, 2200:220-V, 60-Hz, single-phase transformer has these parameters: Resistance of the 2200-V winding R1 = 2.50  Resistance of the 220-V winding R2 = 0.03  Lea

Explain current divider rule Current flow through at every resistor that connected by parallel can be find by using current divider rules (CDR).

What Is the Concept of Dual beam CRO ?