Calculating CO2 Rotational Constant | J=0,1,2,3,4,5 Excited State Analysis

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SUMMARY

This discussion focuses on calculating the rotational constant for CO2 using values for the rotational quantum number J in both ground and excited states. The user seeks to determine B(0) and B(1) to subsequently calculate B(e), utilizing the energy level formula E_rot = B * J * (J + 1) for a rigid rotor. The conversation highlights the importance of plotting wavenumbers for different J grades in the P and R branches to derive the necessary constants. The need for additional data and clarity on the plotting process is emphasized for accurate calculations.

PREREQUISITES
  • Understanding of rotational quantum numbers (J) in molecular spectroscopy
  • Familiarity with the rigid rotor model and its energy level equation E_rot = B * J * (J + 1)
  • Knowledge of P and R branches in ro-vibrational spectroscopy
  • Basic skills in data plotting and analysis
NEXT STEPS
  • Research how to calculate the centrifugal distortion constant for non-rigid rotors
  • Learn about the statistical weights of rotational states in molecular spectroscopy
  • Explore methods for plotting transition energies and extracting rotational constants
  • Investigate examples of ro-vibrational spectra analysis in CO2 and similar molecules
USEFUL FOR

Researchers, chemists, and students involved in molecular spectroscopy, particularly those analyzing rotational constants and ro-vibrational spectra of diatomic and polyatomic molecules.

Nanosciencee
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Hey!

I have a problem. The problem is simple: calculate CO2 rotational constant. I have values for J (ground state and excited state), with those grades I have to calculate rotational constant. I know that for J=0,2,4.. it is just in ground state and for J=1,3,5..it is excited state. But how do I can calculate B(0) and B(1), because with those I can calculate B(e). I also know that I have to plot and from slope I get those B grades, but what are in x/y-axis?
 
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Nanosciencee said:
Hey!

I have a problem. The problem is simple: calculate CO2 rotational constant. I have values for J (ground state and excited state), with those grades I have to calculate rotational constant. I know that for J=0,2,4.. it is just in ground state and for J=1,3,5..it is excited state. But how do I can calculate B(0) and B(1), because with those I can calculate B(e). I also know that I have to plot and from slope I get those B grades, but what are in x/y-axis?

You are confused, a bit.

For a rigid rotor, the energy levels are given by: E_rot = B* J*(J+1), J = 0, 1, 2, ...
For a non-rigid rotor, there are additional terms (centrifugal distortion constant, etc.)

Usually, you are given the energy levels or the transition energies between levels, and you use this information to find the rotational constant.

What data do you actually have?
 
Just wavenumbers for different J grades in P and R branch, nothing else.
 
Quantum Defect said:
You are confused, a bit.

For a rigid rotor, the energy levels are given by: E_rot = B* J*(J+1), J = 0, 1, 2, ...
For a non-rigid rotor, there are additional terms (centrifugal distortion constant, etc.)

Usually, you are given the energy levels or the transition energies between levels, and you use this information to find the rotational constant.

What data do you actually have?

I don't need to calculate energy levels, just rotational constant B(e). I have to check statistical weight and be sure which J grades are valuable (odd or even). And from that information I have to plot two graph to get B(0) and B(1).
 
Nanosciencee said:
Just wavenumbers for different J grades in P and R branch, nothing else.

"P and R branch" suggests that you are calculating a ro-vibrational (Infrared or Raman) spectrum. You really have not provided enough information to allow me to give any help with what you are trying to do. Look at other posts in the "Homework" section of "Physics Forums" to see how people present these problems.
 

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