The Total Ground State Energies and First Ionization Energies of the Incomplete 3d-Transition Metal-Elements Atoms

Ebtehal M Althobaiti,M Sabry,Atif Ismail

doi:10.13189/ujpa.2017.110303

Ebtehal M Althobaiti, M Sabry + Show 1 more

Open Access

https://doi.org/10.13189/ujpa.2017.110303

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Abstract

We studied the incomplete 3d-transition metal-lements, scandium through nikel, atoms and their corresponding cations by diffusion Monte Carlo (DMC) method with three different basis sets, namely VTZ_ANO, Stuttgart RSC 1997 ECP, and CRENBL ECP. Our calculations for total ground state energy and first ionization potential, agree very well with studies used LANL2DZB3LYP as basis sets, and with the experimental values of first ionization potential. Moreover, we found that the calculations with VTZ_ANO basis set are more accurate than those with the other two basis sets.

Highlights

The transition metals play important roles in modern technology [1]
There are some efficient software codes used for quantum chemistry and quantum Monte Carlo calculations like gamess [3] and Qwalk [4]
The energy is obtained very accurately in diffusion Monte Carlo (DMC) because the local energy is nearly constant with proper importance function

Summary

Introduction

There are three noteworthy elements in the transition metals family: iron, cobalt, and nickel. They are the only elements known to produce a magnetic field [2], for their interresting properties so, there is a reason to study them, beside the sake of comparison with others results. Quantum Monte Carlo methods (e.g. VMC and DMC methods) are commonly applied in studying and calculating the properties and physical quantities of single atoms, molecules, and compounds and solids. There are some efficient software codes used for quantum chemistry and quantum Monte Carlo calculations like gamess [3] and Qwalk [4]. Our study is aiming to the following: First the examination of how reliable, accurate, and adoptable and adaptable DMC method. To examine how accurate our results for ground state energy and ionization potential by comparing them with other theoretical and experimental results from literature

Computational Method

The total energy

Ionization Potential

Conclusions