Computational Chemistry
 

Homework 3: 

 
 
1. Write down the energy function for:
• Bond stretching
• Torsion
• Electrostatic interaction.
Which of these functions describes the interaction at highest energy scale? Which at lowest?
 
 
2. From the Tables of average bond energies given in the lecture, give the energy of the following bonds in units of kcal/mol (1 kJ/mol = 0.239 kcal/mol):
 
• N-C
• O=C (in CO₂)
• P-O
• S-S
• C-C
• C=C