By Rebecca Bowers, Adrian Coello

Faculty Mentor: Leanna Giancarlo

Abstract

The binding energy of an atom felt by an electron from the protons within the nucleus can be accurately calculated using computational software. Improvements to computing capabilities allow for the precise approximation of values, such as binding energy, without having to do any wet lab work. This is especially useful when the systems being observed are not naturally stable and thus are difficult to observe in-person. The General Atomic and Molecular Electronic Structure System (GAMESS) package is able to calculate binding energy for individual atoms by using the 6-31G* basis set along with the B3LYP DFT functional. It was observed, in the first 10 elements of the periodic table that an increasing nuclear charge leads to a stronger binding energy within an atom. This was a result of the stronger attraction that more protons have on an electron within the 1s orbital. The negative charge of the binding energy was representative of the attractive forces of these protons which bind the 1s electrons close to the nucleus. The number of protons within the atom has an exponential relationship with the binding energy of the nucleus. Additionally, the effective nuclear charge and the nuclear charge were observed to have a linear relationship. From this calculated binding energy it was determined that the electrons within 1s orbitals of an atom feel a stronger binding energy than in outer orbitals.