Calculations on the vertical and adiabatic ionization energies of (H2S)2 |
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| Institution: | 1. Faculdade de Engenharia Mecânica, Campus Universitário de Tucuruí, Universidade Federal do Pará, Tucurui-Pa, 68464-000, Brazil;2. Universidade Federal do Maranhão, UFMA, Campus Balsas, CEP, Maranhão, 65800-000 Brazil;3. Universidade Federal do Pará, Instituto de Ciências Exatas e Naturais, Programa de Pós-graduação em Química, Rua Augusto Corrêa, 01 - Guamá, Belém 66075-110, Pará, Brazil;4. Instituto de Ciências Exatas, Universidade Federal do Sul e Sudeste do Pará, Marabá-PA, 68507-590, Brazil |
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| Abstract: | After determining reliable procedures for calculating the ionization energy of H2S using many-body perturbation theory and electron propagator theory, the same procedures are used to calculate the vertical ionization energy of the van der Waals molecule (H2S)2. The adiabatic ionization energy calculated for a dimer cation with a H3S+...SH structure is in satisfactory agreement with photoionization threshold experiments. An alternative dimer cation structure with a three-electron S-S bond is also discussed. |
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