Checklist

The protocol in this section should be designed as an A0-Poster (similar to those Ph.D. students typically prepare for their presentations in the Atrium of the CCB building). All data generated along with a discussion of results fit easily on a single page. Please include your name and matriculation number, and provide the protocol as pdf-file including your surname in the name of the file.

The report for exercise A.1 should include:

• A screenshot of the equilibrium geometry (white background!).
• The calculation of the force constant \(k\) and the reduced mass \(\mu\).
• Calculation of the frequency and wave number showing ALL(!) required conversion factors.
• A figure showing the QM energy as a function of distance and the Numerov wave functions plus the energy graph showing the harmonic approximation (all in the same figure).
• A table comparing the wavenumbers obtained via the Numerov procedure with the results obtained from the harmonic approximation for \(n\) = 01 - 04.

Note

In this part, the transition dipole moments and oscillator strengths are NOT(!) required.

The report for exercise A.2 should include:

• A screenshot of the equilibrium geometries (white background!).
• Two figures comparing the potential energy and the first five wave functions including also the potential energy of the harmonic approximation for both the hydrated and deuterated species.
• A graph showing the components of the dipole moment as a function of the distance.
• Results of the orthonormality check between the states \(i, j = {0,1,2}\) in form of a table.
• A table comparing the frequencies and oscillator strengths of the fundamental and first overtone modes obtained via the Numerov procedure and the harmonic approximation.
• For all points a short description/interpretation should be included as text.

Note

In this part, the transition dipole moments and oscillator strengths ARE(!) required for the analysis.