Question

For the Particle-in-the-box method, explain how and why the length of the “box” changes as the end groups change in polarity.  Does this issue also apply to the calculations in Scigress? Explain.

Answer 1

By changing the polarity of the end groups will change the electron density at end effectively. If the end group is more polar then the electron density will be shifted towards the end and hence the length of the box in particle-in-the-box method will increase. Similarly, if the end group is not very polar then the length of the box will be less.

Yes, this issue will be applied to any type of calculations you do in Scigress to get more chemical intuition. If you won't change the box length the effect of change of polarity in the molecule won't be reflected in your calculation.