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?
Aim To build a simple storage oscilloscope using the PIC trainer To report on the program's design and operation Equipment PIC Trainer and PICkit3 in-circui
Factors Affecting Choice of Observation: Observers are influenced by a number of factors in the process of observation. Black and champion have identified three such factors.
Specific orientation programme: at this stage, induction is conducted by the foreman. Induction is specific and requires skill on the part of the foreman. A new employee must be p
What do you understand by PUBLIC assembler directive? The PUBLIC and EXTRN directives are very significant to modular programming. PUBLIC used to state that labels of
Q. Sketch An Rc Coupled Two Stage Amplifier. Draw Its Frequency Response Curve And Account For Its Stages. The figure above shows a two stage RC coupled amplifier. The sig
For carry flag CC ( Call on Carry ) and CNC ( Call on No Carry ) Instructions CC Calls the subroutine form the specified memory location if carry flag is set (CY=
Reporting Requirements for Distribution Licensees Distribution licensees are needs to provide operational reports, commercial reports, financial reports, energy audit reports
Q. The effective area of a dipole is given by A e =0.13λ 2 . Find the effective area of a half-wave dipole at 3 GHz.
Q. Describe binary number system? The binary number system has a base of 2 with two distinct digits (bits), 1 and 0. A binary number is expressed as a string of 0s and 1s, and
Q. A commercial FMstation broadcasts a signal with 180-kHz bandwidth when |f(t)|max = 2 V. Find kFM for the modulator if the spectral extent of f (t) is 30 kHz, by using Carson's r
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