Dissociating states of the H−3 system
| Autor: | Arnold Russek, A. R. Rossi, G Ramiro Garcia |
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| Rok vydání: | 1979 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 70:5463-5467 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.437458 |
| Popis: | Single determinant Hartree–Fock calculations for the lowest singlet and triplet potential energy surfaces of the H−3 system are presented over a broad range of isosceles triangular configurations of the nuclei. The addition of a diffuse s function to the four‐term Gaussian expansion of Huzinaga for H(1s) together with p type polarization functions produces results which are in agreement with experiments on double electron capture by H+3 to form H−3. The present calculations predict that capture to the ground singlet state produces H2+H−, with a dissociation energy in reasonable agreement with the experimental findings. Capture to the triplet state is predicted to resulted in the three body dissociation H+H+H− with small dissociation energy. This is consistent with, but not positively confirmed by, the experimental data. |
| Databáze: | OpenAIRE |
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