| タイトル | Ab initio Potential Energy Surface for H-H2 |
| 著者（英） | Levin, Eugene; Bauschlicher, Charles W., Jr.; Partridge, Harry; Stallcop, James R. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1993-10-15 |
| 言語 | eng |
| 内容記述 | Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment. |
| NASA分類 | Atomic and Molecular Physics |
| レポートNO | 97N71329
NASA-TM-112689
NAS 1.15:112689 |
| 権利 | Copyright, Distribution as joint owner in the copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/535408 |
