Relativistic Correction from the Four-Body Nonadiabatic Exponential Wave Function.

Area of Science:

• Quantum Chemistry
• Molecular Physics
• Relativistic Effects

Background:

• Accurate calculation of relativistic corrections is crucial for understanding molecular properties.
• Previous methods for hydrogen molecules had limitations in accuracy and scope.

Purpose of the Study:

• To develop a highly accurate method for calculating relativistic corrections in hydrogen molecules.
• To enable the study of relativistic effects in any rovibrational state, including highly excited ones.

Main Methods:

• Utilized an explicitly correlated nonadiabatic exponential wave function.
• Treated electrons and nuclei equivalently in the calculation.

Main Results:

• Achieved a significant improvement in accuracy over previous literature results.
• Numerical precision reached several kHz (∼10^-7 cm^-1).
• The precision is below the best experimental accuracy.

Conclusions:

• The proposed method offers a substantial advancement in calculating relativistic corrections for hydrogen molecules.
• This method provides a versatile tool for studying relativistic quantum chemistry across various molecular states.