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?
what is the use of DStat
At what value of electric field at a junction does zener breakdown takes place
Standby mode:In this mode, one processor is active and other is on standby, both software and hardware wise. Standby processor brought online when active processor fails. A vital r
Q. In the ideal inverting summing amplifier circuit with two inputs, for R f = 10 k, find R 1 and R 2 so that v o = -10v i1 -5 vi2 .
Q. What do you mean by Source Encoding? After the quantization of message samples, the digital system will then code each quantized sample into a sequence of binary digits (bit
Hexadecimal is of use in IT because (1) It is a compact system (e.g. only 3 digits represent the number 986) (2) As 16 are a power of 2 it turns out to be quite easy to conv
Design the Synchronous Sequential Circuit for State Diagram Illustration: - We wish to design the synchronous sequential circuit whose state diagram The kind of flip-f
Four voicemessages, each with 3-kHz bandwidth, are to be sampled at Nyquist rate, and time- multiplexed with samples taken at twice the Nyquist rate from six analog monitoring sign
Q. Analog communication systems? An analog message is a continuum of possible amplitudes at any given time, and analog signals are continuous in time and in amplitude, such as
Speed Control Using Phase Controlled Converters Phase controlled converters converts a constant ac voltage into variable controlled dc voltage. This variable dc voltage
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