COMP 322 MGU Program to Predict the Molecular Geometry of Molecules Exercise

I’m working on a c++ question and need a sample draft to help me study.

(Instructions also attached in .txt format below, as well as the input file molecules.txt in the attachment)

Programming Problem: Approximating the Geometrical Shape of Molecules

Write a C++ program to predict the molecular geometry of molecules based on formulas like AB_b,

where the approximate shape is one A atom in the centre surrounded by b B atoms.

The Valence-Shell Electron-Pair Repulsion Model (VSEPR model) is commonly used for this task and consists of these four steps:

1. set v for the centre atom A using a nested-if and the information in Table 1

2. e = v – b

3. n = e / 2

4. use b and n in a nested-if to determine the shape based on Table 2.

Note that Step 1 determines the (simplified) number of valence electrons v for the central atom A.

Step 2 subtracts the number of bonding domains (b) from v to determine the number of nonbonding electrons (e).

Then, by dividing e by 2, Step 3 determines the number of bonding domains (n).

We assume that only single bonds are present. Also, Table 1 shows the element name only for your convenience;

it is not required in the C++ program.

Each line in the input file, called molecules.txt and given on UR Courses,

represents the information for one molecule and contains 3 pieces of data in the following format:

A B b

where A and B are the chemical symbols for two elements (use type string), and b is the number of B atoms (use type int).

In the output file, called geometricalshapes.txt, print the determined shape in this format:

The geometrical shape of one A atom surrounded by b B atoms is s.,

where s is the determined shape from Table 2.

Indicate s as unknown when the values of b and n do not match any case in Table 2.

For example, if the first four input lines from molecules.txt are

O F 2

S F 4

Be F 3

C P 1

then the first four output lines in geometricalshapes.txt would be

The geometrical shape of one O atom surrounded by 2 F atoms is bent.

The geometrical shape of one S atom surrounded by 4 F atoms is seesaw.

The geometrical shape of one Be atom surrounded by 3 F atoms is trigonal planar.

The geometrical shape of one C atom surrounded by 1 P atoms is unknown.

Table 1

Element Symbol v

Beryllium Be 3

Carbon C 4

Silicon Si 4

Nitrogen N 5

Phosphorus P 5

Arsenic As 5

Oxygen O 6

Sulfur S 6

Selenium Se 6

Flourine F 7

Chlorine Cl 7

Bromine Br 7

Iodine I 7

Xenon Xe 8

Table 2

b n s (Molecular Geometry)

2 0 linear

2 1 bent

2 2 bent

2 3 linear

3 0 trigonal planar

3 1 trigonal pyramidal

3 2 T-shaped

4 0 tetrahedral

4 1 seesaw

4 2 square planar

5 0 trigonal bipyramidal

5 1 square pyramidal

6 0 octahedral

Use meaningful variable names, proper indentation, and appropriate comments.

In order to demonstrate that your program works, you must collect the output of your program.

Upload to UR Courses: (1) your C++ program (extension .cpp and not extension .sln), and (2) your output.