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Non-relativistic molecular modified shifted Morse potential system.

C A Onate1, I B Okon2, U E Vincent3,4

  • 1Department of Physical Sciences, Redeemer's University, Ede, Nigeria. oaclems14@physicist.net.

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A modified shifted Morse potential accurately calculates molecular vibrational energies for various diatomic molecules. This new model shows excellent agreement with experimental data and outperforms existing potentials for specific cases.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Molecular Spectroscopy

Background:

  • The Morse potential is a widely used model for diatomic molecular vibrations.
  • Existing models may not accurately capture the vibrational energies of all molecules.
  • Accurate potential energy functions are crucial for understanding molecular behavior.

Purpose of the Study:

  • To modify the shifted Morse potential model for improved vibrational energy calculations.
  • To derive the conditions and screening parameter for the modified potential.
  • To validate the model's performance against experimental data for various molecules.

Main Methods:

  • A modified shifted Morse potential model was developed.
  • Traditional computational techniques were employed to calculate vibrational energies and wave functions.
  • Spectroscopic constants of molecules like SiC, NbO, CP, PH, SiF, NH, and Cs2 were used.

Main Results:

  • The modified shifted Morse potential accurately predicted vibrational energies for SiC, NbO, CP, PH, SiF, NH, and Cs2.
  • Calculated results showed excellent agreement with experimental RKR (Rydberg-Klein-Rees) values.
  • The proposed potential demonstrated superior performance compared to the Improved Morse and Morse potentials for cesium dimer (Cs2).

Conclusions:

  • The modified shifted Morse potential is a reliable model for describing molecular vibrational energies.
  • The model offers enhanced accuracy, particularly for diatomic molecules like cesium dimer.
  • The real Morse potential can be considered a special case of this modified potential.