Computational Chemistry – Semester 2, 2023-2024 Huynh Kim Lam

Assignment 2: Schrödinger equation

Deadline: Sunday, April 7h, 2024

Please type your answer

Q1. What is the Schrodinger equation? What is it used for?

Q2. Please list all thermodynamic properties that you know and their characteristics? Why are are
classified as macroscopic properties?

Q3. Please analyze the detailed interaction/energies for the following molecules?

• If your student’s ID number is an odd number, please work on O2 and HCl

• If your student’s ID number is an even number, please work on N2 and HBr
Hint: the detailed interaction/energies for H2 should be explicitly. N and e denotes nucleus and electrons,
respectively.

• Kinetic energies:
1 2 1 2
o Two nuclei of Hydrogen: 𝑇𝑇𝑁𝑁1 = 𝑚𝑚𝑁𝑁1 𝑣𝑣𝑁𝑁1 , 𝑇𝑇𝑁𝑁2 = 𝑚𝑚𝑁𝑁2 𝑣𝑣𝑁𝑁2
2 2
2 1 2 1
o Two electrons: 𝑇𝑇𝑒𝑒1 = 𝑚𝑚𝑒𝑒1 𝑣𝑣𝑒𝑒1 , 𝑇𝑇𝑒𝑒2 = 𝑚𝑚𝑒𝑒2 𝑣𝑣𝑒𝑒2
2 2
• Potential energies
o (Nucleus)-(Nucleus): 1 interaction (𝑉𝑉𝑁𝑁1−𝑁𝑁2 )
o (Nucleus)-(Electron): 4 interactions (𝑉𝑉𝑁𝑁1−𝑒𝑒1 , 𝑉𝑉𝑁𝑁1−𝑒𝑒2 , 𝑉𝑉𝑁𝑁2−𝑒𝑒1 , 𝑉𝑉𝑁𝑁2−𝑒𝑒2 )
o (Electron)-(Electron): 1 interaction (𝑉𝑉𝑒𝑒1−𝑒𝑒2 )
You can write down your answer in an mathematical form to simplify the details.
𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛 𝑜𝑜𝑜𝑜 𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛𝑛=2
For example: 𝑉𝑉𝑁𝑁1−𝑁𝑁2 =∑𝑖𝑖<𝑗𝑗 𝑉𝑉𝑁𝑁𝑁𝑁−𝑁𝑁𝑁𝑁 for (𝑉𝑉𝑁𝑁1−𝑁𝑁2 )

Q4. Please compare the total energy of the two optical isomers of Bromochlorofluoromethane
(CHBrClF). (e.g., which one has higher energy? Why?)

S-CHBrClF R-CHBrClF