| タイトル | Theoretical study of the 7Sigma(u)+ state of N2 |
| 著者（英） | Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1986-06-15 |
| 言語 | eng |
| 内容記述 | Theoretical potentials for the 7Sigma(u)+ state are reported using both extended Slater and Gaussian basis sets. Electron correlation is included using the interacting correlated fragments (ICF), the singles plus doubles configuration-interaction (SDCI), and the coupled-pair functional (CPF) approaches. The best potential, corrected for basis set superposition errors, has a well depth of about 21/cm and an r(e) of 7.52 bohr. The inclusion of the nitrogen 2s correlation significantly increases the well depth. These results are in reasonably good agreement with the empirical potential of Ferrante and Stwalley (1983), and support the contention that spin-polarized atomic nitrogen should behave like a classical solid such as Ne. It is shown that the modified Buckingham potential used by Ferrante and Stwalley is consistent with the present ab initio potentials if smaller values are used for the dispersion coefficients of the nitrogen atom. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 86A41813 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/383967 |
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