A Simple Matrix Approach to Determination of the Helium Atom Energies

Abstract

Calculation of He atomic energy levels using the first order perturbation theory taught in the Basic Quantum Mechanics course has led to relatively large errors. To improve its accuracy, several methods have been developed but most of them are too complicated to be understood by undergraduate students. The purposes of this study are to apply a simple matrix method in calculating some of the lowest energy levels of He atom (1s2, triplet 1s2s, and singlet 1s2s states) and to reduce errors obtained from calculations using the standard perturbation theory. The convergence of solutions as a function of the number of bases is also examined. The calculation is done analytically for 3 bases and computationally with the number of bases using MATHEMATICA. First, the 2-electron wave function of the Helium atom is written as the multiplication of two He+ ion wave functions, which are then expanded into finite dimension bases. These bases are used to calculate the elements of the Hamiltonian matrix, which are then substituted back to the energy eigenvalue equation to determine the energy values of the system. Based on the calculation results, the error obtained for the He ground state energy using 3 bases is 2.51 %, smaller than the errors of the standard perturbation theory (5.28 %). Despite the fact that the error is still relatively large from the analytical calculations for singlet-triplet 1s2s energy splitting of He atom, this error is successfully reduced significantly as more bases were used in the numerical calculations. In particular, for n = 25, the current calculation error for all states is much smaller than the errors obtained from calculations using standard perturbation theory. In conclusion, the analytical calculations for the energy eigenvalue equation for the 3 lowest states of the Helium atom using 3 bases have been carried out. It was also found in this study that increasing the number of bases in our numerical calculations has significantly reduced the errors obtained from the analytical calculations.