Non-relativistic molecular modified shifted Morse potential system

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.