AM1 parameters for palladium and silver.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• The Austin Model 1 (AM1) is a semi-empirical quantum mechanical method widely used in computational chemistry.
• Accurate parameterization of AM1 for transition metals is crucial for reliable predictions of their chemical properties.
• Previous AM1 parameterizations did not adequately cover heavier elements like palladium and silver.

Purpose of the Study:

• To report the parameterization of the AM1 method for palladium (Pd) and silver (Ag).
• To extend the applicability of AM1 to a broader range of elements, including these transition metals.
• To evaluate the performance of the new AM1 parameters for Pd and Ag.

Main Methods:

• Parameterization of AM1 for palladium and silver using their respective s-, p-, and d-orbitals.
• Inclusion of Pd and Ag into the existing set of AM1-parameterized elements.
• Comparative analysis of AM1 performance for Pd and Ag against the PM6 Hamiltonian.

Main Results:

• Successful parameterization of AM1 for palladium and silver has been achieved.
• The basis sets for both metals include one set each of s-, p-, and d-orbitals.
• AM1 parameters are now available for an expanded list of elements including H, C, N, O, F, Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I, and Au.

Conclusions:

• The new AM1 parameters provide a valuable tool for theoretical studies involving palladium and silver.
• The performance and typical errors of AM1 for these elements were analyzed and compared to the PM6 method.
• This work enhances the predictive power of semi-empirical methods for a wider range of chemical systems.