Potential energy curves for F2, Cl2, and Br2 with the i-DMFT method

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Physics

Background:

• Accurate potential energy curves are crucial for understanding molecular behavior.
• Existing methods may require extensive computational resources or complex inputs.

Purpose of the Study:

• To introduce and validate the i-DMFT method for calculating dihalogen potential energy curves.
• To assess the accuracy of i-DMFT by comparing with experimental and theoretical data.

Main Methods:

• Utilized the recently proposed i-DMFT method.
• Correlated all electrons within self-consistent-field eigenvalue equations.
• Employed Fermi-Dirac distribution for orbital occupation numbers.

Main Results:

• Successfully computed potential energy curves for F2, Cl2, and Br2.
• Spectroscopic parameters and rotation-vibration energy levels extracted from calculations showed good agreement with experimental data.
• The method's quality was validated against other theoretical calculations.

Conclusions:

• The i-DMFT method provides a computationally efficient and accurate approach for determining potential energy curves.
• The method requires only experimental dissociation energies as input, simplifying its application.
• i-DMFT shows promise for future studies in molecular quantum chemistry.