Describe the two core-excited states, Electrical Engineering

Using the optimized 6-311G(d,p) geometry determined in question 1, perform the following equivalent core calculations for any two inequivalent carbons of butadiene:

(a) Equivalent core cation, for estimation of the core-ionized states. Predict the C 1s IP splitting (energy difference) for the two carbons and compare with the result from the ground state calculation performed in question 1. Compare the lowest energy unoccupied orbital energies for the two equivalent core calculations with each other and with the ground state calculation. Discuss and rationalize any observed changes.

(b) Equivalent core neutral, for estimation of the first core-excited state for C 1s excitation from the two selected carbon centres. Describe the two core-excited states in terms of the associated electronic transitions from the ground state of butadiene. From the computational results, predict the energy splitting between these two electronic transitions.

Posted Date: 3/14/2013 2:37:34 AM | Location : United States







Related Discussions:- Describe the two core-excited states, Assignment Help, Ask Question on Describe the two core-excited states, Get Answer, Expert's Help, Describe the two core-excited states Discussions

Write discussion on Describe the two core-excited states
Your posts are moderated
Related Questions
Explain Soft ferrites and their applications. Soft ferrites and their applications: Such are non- metallic compounds having ferric oxide and one or two bivalent metal oxides as

why h parameter used in low frequency transistor amplitfier

function of equlizer rings

PlZ Explain broooooo ..? What is Miller circuit and bootstrap I have xm tomrow and I am not getting answers soo plz.

Explain cache structure in Pentium. Cache structure in Pentium: The cache in the Pentium has been changed by the one determined in the 80486 microprocessor. The Pentium has t

how capacitor works as transducer?

Hi there i just asked for question and answer for 5 chapter and i just receive some of them in word the rest are in apiece of paper which is unprofessional could you please have l

Let the message signal m(t) = α cos (2πf m t) be used to either frequency-modulate or phase- modulate the carrier Ac cos(2πf c t). Find the modulated signal in each case.

a. Describe what you understand by 'offset voltage' and 'offset current' of op-amp.  Discuss with a neat circuit diagram the method used for minimizing offset voltage and offset cu

Problem (a) Give an example of a power signal and one example of an energy signal. (b) Given a periodic signal x (t) = A sin (2Bft). Calculate the power Px. (c) Diffe