Core electron binding energies, Electrical Engineering

Assignment Help:

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?


Related Discussions:- Core electron binding energies

Determine the value of capacitance to give resonance, Determine the value o...

Determine the value of capacitance to give resonance: A circuit shown in Figure having a resistance of 5 Ω, an inductance of 0.4 H and a variable capacitance in series is conn

What is meant by cross-compiler, Ans) A program runs on one machine and imp...

Ans) A program runs on one machine and implements on another is known as cross-compiler Programs which compile on One Machine and implements on another machine is known cross

Explain effect of impurity on conductivity of semiconductor, Explain the ef...

Explain the effect of impurity on the conductivity of a semiconductor. To form a semi-conductor conductive, a small amount of appropriate impurity is added. This is then termed

Explain the meaning of duality in boolean algebra?, Explain the Meaning of ...

Explain the Meaning of Duality in Boolean Algebra? Any algebraic equality that derived from the axioms of the Boolean algebra remains true when the operators OR and AND are in

Newton''s laws of motion in terms of particle motion, 1. Sum of forces is z...

1. Sum of forces is zero velocity remains constant.[If the particle is initially at rest, it will remain at rest for as long as the sum of the forces is zero]. 2. Sum F of for

Show the procedure of octal to decimal conversion, Q. Show the procedure of...

Q. Show the procedure of Octal to Decimal Conversion? To convert from Octal to Decimal, multiply the value in every position by its Octal weight and add each value. Using the v

One byte instructions , One byte Instructions One byte  instruction i...

One byte Instructions One byte  instruction include  both the opcode  operand in the  same byte. To identify  one byte  instruction one  must  observe followings  things .

Triac - power semiconductor devices , Triac  As the  name  suggests T...

Triac  As the  name  suggests TRIAC  is advice which  has three  electrodes and works  on AC.  The three terminals of triac are MTI ( Main Terminal ) MT2 ( Main  terminal ) an

Write Your Message!

Captcha
Free Assignment Quote

Assured A++ Grade

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!

All rights reserved! Copyrights ©2019-2020 ExpertsMind IT Educational Pvt Ltd