Ab initio adiabatic study of the AgH system

Area of Science:

• Theoretical Chemistry
• Molecular Spectroscopy
• Computational Physics

Background:

• Accurate theoretical modeling of heavy metal hydrides like silver hydride (AgH) is computationally demanding.
• The Born-Oppenheimer (BO) method provides a framework for studying molecular electronic structure.
• Simulations require efficient methods to handle complex electron-electron interactions.

Purpose of the Study:

• To perform an ab-initio spectroscopic study of the silver hydride (AgH) molecule.
• To investigate potential energy curves (PECs) and spectroscopic constants for various symmetries (Σ+, Π, Δ).
• To determine permanent and transition dipole moments (PDM, TDM) and vibrational energy levels.

Main Methods:

• Employed the Born-Oppenheimer (BO) method for electronic structure calculations.
• Utilized a pseudo-potential (P.P) approach, reducing 48 electrons to 2 valence electrons.
• Performed Configuration Interaction (CI) calculations for accurate electronic correlation.

Main Results:

• Calculated Potential Energy Curves (PECs) for Σ+, Π, and Δ symmetries of AgH.
• Determined spectroscopic constants, permanent dipole moments (PDM), and transition dipole moments (TDM).
• Computed vibrational energy levels and their spacings.

Conclusions:

• The computational approach, using pseudo-potentials and CI, accurately reproduces AgH properties.
• Obtained results show good agreement with available experimental and theoretical data.
• The study validates the chosen theoretical methodology for spectroscopic investigations of AgH.