개인용 컴퓨터에 의한 이원분자의 Energy Spectrum 계산 = Diatomic molecules Energy spectrum calclation by personal computer

다국어 초록 (Multilingual Abstract)

The ground-state energy spectra of the diatomic molecules (H2, HCℓ, I_2) have been calculated by using personal computer from the numerical solutions of Schro¨dinger equations with some potentials, and the results have been compared to the observed and the approximate values. The potentials used in this thesis are 1) Morse potential, 2) Kratzer potential, which are often used in chemistry. The purpose of this paper is 1) to calculate the ground-state energy levels and wave functions of diatomic molecules by using personal computer, 2) to understand the physical meanings of the Schro¨dinger equation easily and clearly, 3) to learn how to use personal computer for studying quantum mechanics. Transforming the second-order differential Schro¨dinger equation to a second-order dimensionless difference equation, such that
Uj+1 = 2[l-(∈ω(Δz)^2)] Uj - Uj-1
taking the initial values of U_1, U_2, and varifying the energy parameter, we can readily obtain energy and wave function which are satisfying the each condition. It is found that, for the Morse and Kratzer potentials, our results are good agreement with those of the observed and the approximate values.