## Molecular orbital theory

The following post has three assignments namely;

## 1.Molecular orbital theory

1) Determine the radial part of the wavefunction for a H2 molecule, using the LCAO approach.

Plot the following on a single axis, using Excel:

a) The individual 1s atomic orbitals

b) The bonding molecular orbital (sum)

c) The antibonding molecular orbital (difference)

2) Plot the sum of the probability distributions (?2

) for the individual 1s orbitals and the

probability distributions for b) and c) on a single axis. Use Excel.

3) Using numerical integration:

a) Normalize the probability distributions of the bonding and antibonding orbitals. HINT:

start by calculating the area under the unnormalized probability distributions.

b) Plot the normalized bonding and antibonding orbitals on a single axis, using Excel.

c) Evaluate the probability of finding an electron in the internuclear region for the bonding

and antibonding orbitals using the normalized probability distributions.*

4) Comment on the significance of the result from 3) part c).

Problem 2

For the molecule shown on the right:

1) If X is a second-row element, use group theory to

determine the atomic orbitals that comprise the hybrid

orbitals of the molecule.

2) If X is a third-row element, list all the possible atomic

orbital combinations with n = 3 that could produce a

suitable hybrid orbital.

3) Discuss how the choice of axis system affects your answer above.

## 2.Professionalism and Ethics in Computing.

The Human Resource department within Fractal Entertainment wishes to promote to all computing staff within the company the advantages of membership of an appropriate professional body. Choose two computing practitioners from the staff list for the company. For each practitioner’s job role, answer the questions listed below. Your answers should be brought together in an informative way which could be used to explain to staff — why being a member of a professional body would be beneficial; what professional bodies do; and how they can influence computing practitioners working lives. You should include all appropriate references in your answer.

(a) For the two staff members you have chosen, name for each a different professional body which would be suited to their job role within the company.

(b) Describe what these professional bodies can do for their membership, business organisations and society.

(c) Describe two ways in which these professional bodies may be able to influence the computing practitioner job roles you have chosen.

## 3.Impairment and depression after stroke

Psychological outcomes, particularly cognitive impairment and depression after stroke are common and an important consequence of stroke but there is limited information on the relationship between these conditions. Investigate the different psychological changes that can happen after stroke and evaluates their prevalence, predictors and associations.