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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?
Merits and demerits of? AC and DC onboard ship
a) Write down a short note on compensators. b) Classify filter with relevant sketches. c) Illustrate the principle and working of Analog to Digital converter.
Design a logic circuit when to provide an output when any two or three of four switches are closed.
Q. Explain working of Inverting Amplifier? One common op-amp circuit is shown in Figure. For the case of finite voltage gain Ao of an op amp that is otherwise ideal, the output
Advantages of High level Languages a.It is easy to learn write and debug the program written in high level languages. b.Programs are more legible as compared to m
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i want to prodused domestic power factor correction like industial
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In order to demonstrate aliasing, make a plot of the signal x(t) = 3 cos 2π10t - cos 2π30t which approximates a square wave with W = 30 Hz. If the sample points are taken at
The circuit is altered by replacing the capacitor, C1 with an inductor of 150mH and left with the switch in position (a) for a long time. At time t=0, the switch is moved from posi
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