Relativistic model core potential study of the Au+ Xe system

Area of Science:

• Computational chemistry
• Quantum chemistry
• Atomic and molecular physics

Background:

• The Au(+)Xe ionic system is of interest for understanding interatomic forces.
• Accurate theoretical descriptions are needed for such systems.

Purpose of the Study:

• To computationally investigate the Au(+)Xe ionic system.
• To determine molecular properties and bonding characteristics.
• To explore the system's potential energy curves.

Main Methods:

• Coupled-cluster methods
• Relativistic model core potentials
• Optimized basis sets for polarizability
• Natural bond orbital (NBO) analysis

Main Results:

• Calculated potential energy curves for Au(+)Xe dissociation.
• Determined molecular properties including bond length and vibrational frequency.
• Analyzed wave functions to understand bonding nature.

Conclusions:

• The study provides insights into the bonding in the Au(+)Xe ionic system.
• The computational methods used offer accurate predictions for similar systems.