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
Ask question introduction of co2 single stroke positive displacement pump using cam and follow system to transfer co2 into small cylinders

Q. Draw the common source drain and transfer characteristics of a JFET. How are they useful? The graph below shows  variation of the drain current Id as a function of the drain

A 15 volts source is applied to a series 150 μH inductor and 169 pF capacitor. The resistance of the inductor plus the connecting wires is 1,6 Ω. Determine the voltage drop and

Q. Explain about Capital stock? Capital stock illustrates the amount of the owners' investment in the corporation.

Q. What is Autotransformers? In contrast to a two-winding transformer, the autotransformer is a single-winding transformer having a tap brought out at an intermediate point. Th

Q. Consider the balanced three-phase alternating currents, shown in Figure, to be flowing in phases a, b, and c, respectively, of the two pole stator structure shown in Figure with

application of newtron therome

Extrinsic Material In addition to thermally generated carriers, it is possible to create carriers in the semiconductor by purposely introducing impurities into the crystal

Merits and Demerits of Stepper Motor Followings  are the  merits and demerits  of stepper motors. Merits : a.They are compatible  with digital systems b.For the co

The LEDs should also show the rounded percentage of the full scale output. Since there are 8 LEDs every one represents 12.5%. Though, since we want the rounded percentage the LED o