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?
Q. Why we need digital systems? EASIER TO PROCESS: For the reason that digitized information breaks all information into discrete units the information is easier to process and
Discuss description of insulating materials on the basis of physical and chemical structure Insulating materials, on the basis of their physical and chemical structure may be d
State Kirchoff's Current Law Kirchoff's Current Law (KCL) describes at any junction in an electric circuit the total current flowing towards that junction is equivalent to th
Write discussion on Construction and working of analog type storage oscilloscope
Define NOT Gate - Microprocessor? The NOT GATE which is as well called an Inverter, is used to invert the logic state of a signal. The output Q is true while the input A is NOT
Write three m ?les to generate M ensemble members of length N, for the following three random processes: i) function v=rp1(M,N); a=0.02; b=5; Mc=ones(M,1)*b*sin((1:N)*p
if contents of accumulator are all one''s then result would be zero so Z flag should be affected and same if all zero''s.....but here it is written that no flags is affected...
demerits of sumpner test
#queComputers are frequently used in check-writing systems, such as payroll and accounts payable applications. Many stories circulate regarding weekly pay- checks being printed (by
why voltages are in multiple in 11
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