Calculation of electric dipole moment transitions of Li, Na and N atoms by using slater and gaussian type orbitals

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In this study, spontaneous transition probabilities from the first excited state to the ground state of Li (Lithium), Na (Sodium) and N (Nitrojen) atoms were calculated by using Slater Type Orbitals (STOs) and Gaussian Type Orbitals (GTOs) in accordance with the electric dipole approximation. For the calculations based on STO type orbitals analytic expressions were obtained for the spontaneous transition probabilities within the single electron atom approximation. Although obtained analytical expressions were extended to include many electron atoms, LS coupling among electrons and configuration interaction effects were not taken into consideration. A computer program was written in C programming language by using these analytical expressions and the calculations for STO type orbitals were performed by using this program. Also similar calculations were performed using the Gaussian-98 software in which GTO basis functions are employed. However, in the calculations with Gaussian-98 we have used CIS method which takes single configuration interactions into account. The results obtained from the calculations with STO and GTO basis sets were compared with each other and the values obtained from the literature. Considering these results, the differences between different calculation methods and different basis sets were discussed.

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Electric dipol transitions , spontaneous transitions probability , expectation value of the electric dipole moment operator

Erciyes University Journal Of The Institute Of Science an‎d Technology

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Erciyes University Journal Of The Institute Of Science an‎d Technology