I have a question for chem 1LD webworks number 4. it asks to repeat the previous question steps and find the delta H for the high spin and low spin for Fe(ox)3 3- but calculate with B3LYP, 6-31G* instead of a semi-empirical
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To find the delta H for the high spin and low spin states of Fe(ox)3 3- using B3LYP, 6-31G* instead of a semi-empirical method, you would need to follow these steps:
1. Set up a molecular modeling software program that supports the B3LYP method and has the 6-31G* basis set available.
2. Input the molecular structure of Fe(ox)3 3- into the software. Fe(ox)3 3- refers to the ferric ion coordinated with three oxalate ligands.
3. Optimize the molecular geometry of Fe(ox)3 3- using the B3LYP method and the 6-31G* basis set. This step involves finding the energetically most stable arrangement of atoms that minimizes the total energy of the molecule.
4. Identify the high spin and low spin states of Fe(ox)3 3- based on the electronic configuration of the Fe(III) ion. High spin and low spin refer to the different arrangements of electron spins within the d-orbital of the central metal ion.
5. Calculate the electronic energy of both the high spin and low spin states using the optimized molecular geometry. The electronic energy is obtained as the total energy calculated by the B3LYP method.
6. Subtract the electronic energy of the low spin state from that of the high spin state to obtain the value for delta H. Delta H represents the energy difference between the two states.
Note: It is important to have the appropriate software and computational resources to perform these calculations. Additionally, the B3LYP method and the 6-31G* basis set are just one choice among many possible methods and basis sets available for computational chemistry. It is important to consult with your instructor or refer to the course materials to ensure that you are using the correct computational approach for your specific assignment.