Use software to perform an MO calculation on H₃ by using the H energy given in Problem 2.6 and H–H distances from NH₃ (N–H length 102 pm, HNH bond angle 107°) and then carry out the same type of calculation for NH₃. Use energy data for N₂s and N₂p orbitals from Problem 2.6. From the output, plot the molecular orbital energy levels with proper symmetry labels and correlate them with the N orbitals and H₃ orbitals of the appropriate symmetries. Compare the results of this calculation with the qualitative description in Problem 2.6.

Data from Problem 2.6.

Use a molecular orbital program or input and output from software supplied by your instructor to construct a molecular orbital energy-level diagram to correlate the MO (from the output) and AO (from the input) energies and indicate the occupancy of the MOs (in the manner of Fig. 2.17) for one of the following molecules: HF (bond length 92 pm), HCl (127 pm), or CS (153 pm). 

Figure 2.17.

Transcribed Image Text:

Energy 20₁ 11g 20 11 10 10g Li₂ Be₂ B₂ 2 → C₂ # N₂ # 0₂ F₂ → ← 4 -20 atriu -20 9 -10₁ -10