Already have an account? Get multiple benefits of using own account!
Login in your account..!
Remember me
Don't have an account? Create your account in less than a minutes,
Forgot password? how can I recover my password now!
Enter right registered email to receive password!
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?
disadvantage of series & shunt clipper
how to model a doubly fed induction generator inside simulink?
Energy stored in a capacitor During charging process by capacitor, it will get energy. Energy is stored in static form. The voltage in capacitor will enhance from 0 volt to E v
what is polar diagram?
Explain modes of operation of programmable interval timer 8254. Mode 0 - Interrupt upon terminal count Mode 1 - Programmable one-shot Mode 2 - Rate Generator Mode 3 -
Q. A 100-kVA, 2300:230-V, 60-Hz, single-phase transformer has the following parameters: R 1 = 0.30 , R 2 = 0.003 , RC 1 = 4.5k, X 1 = 0.65 , X 2 = 0.0065 , and Xm 1 = 1.
Q. Explain Digital control systems? Significant progress has been made in recent years in discrete-data and digital control systems because of the advancesmade in digital compu
Second Quadrant or Class B Chopper Class B chopper is shown in figure in this type of chopper load must contain a dc source E ( may be battery or a DC motor) and induct
Explain the Bidirectional Shift Registers? A Reversible or A Bidirectional shift register is one in which the data can be shift either left or right. D flip-flops are used by
emitter followers regulator
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!
whatsapp: +91-977-207-8620
Phone: +91-977-207-8620
Email: [email protected]
All rights reserved! Copyrights ©2019-2020 ExpertsMind IT Educational Pvt Ltd