Week #12 (Due Sunday, April 4)

 

1. For carbon dioxide compute:
1. Number of normal modes
2. Normal modes (use Spartan). You decide what method to use.
3. Which of the normal modes is IR active and why?
2. For hydrogen chloride
1. Calculate the equilibrium geometry using the Hartree-Fock method and the 6-311+G** basis set. Record the equilibrium bond distance, r_eq and energy.
2. Use the ‘constraint’ option in Spartan and recalculate the equilibrium geometry and record the energy for

                                                     i.     A distance .1 Angstroms greater than the equilibrium distance in ‘a’

                                                      ii.     A distance .1 Angstrom less than the equilibrium distance in ‘a’

3. Estimate the frequency and force constant for this system using the values from ‘a’ and ‘b’ and finite difference equations (See Lecture 2 or Lecture 9 notes for formulas) and compare to experimental values and the values calculated by Spartan.

 

                                               

                                               

 

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