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?
Give the examples of sinusoidal with two equations?
The aim of this question is to help you become familiar with phasor diagrams, and in particular to see how the diagram changes when one of the system parameters (in this case resis
a. Given a timer with a terminal count and a clock frequency of 10 MHz measure the following: (i) Range & Resolution (ii) Terminal count values needed to measure 3ms interval
Series circuit Total resistance, R T = R1 + R2 + R3 The current I is the same in all parts of the circuit , I = I 1 = I 2 = I 3 The voltage drop at each resistor, V1,
What is coupling? Explain the types of coupling
Q. Show procedure of divide the decimal number by 2? For this procedure (method), divide the decimal number by 2, if the remainder is 0, on the side write down a 0. If the rema
Explain the basic working principle of ultrasonic machining with the help of diagram. What are the different kinds of tool materials explain, tool holders are used in ultrasonic
Q. What do you mean by Most and least significant digits? The MSD (most significant digit) in a number is the digit which represents the largest part of the number. Therefore i
Q. With a neat circuit diagram explain the working of a Hartley oscillator using an npn transistor and obtain the expression for oscillation frequency and for minimum gain for sust
explain speed control of dc motor
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