Theoretical Auger spectra of the glycine ion in solution
The Auger spectra of the glycine zwitterion in aqueous solution have been calculated by a Green’s function method. The hydration shell has been simulated by point charges representing the water molecules. The positions of the point charges have been determined by a combination of Monte Carlo and mut...
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| Veröffentlicht in: | The Journal of chemical physics 1987-06, Vol.86 (11), p.6039-6045 |
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| container_end_page | 6045 |
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| container_issue | 11 |
| container_start_page | 6039 |
| container_title | The Journal of chemical physics |
| container_volume | 86 |
| creator | LIEGENER, C.-M BAKSHI, A. K RUNSHENG CHEN LADIK, J |
| description | The Auger spectra of the glycine zwitterion in aqueous solution have been calculated by a Green’s function method. The hydration shell has been simulated by point charges representing the water molecules. The positions of the point charges have been determined by a combination of Monte Carlo and mutually consistent-field calculations. The Auger spectra of the hydrated ion have been compared to the Auger spectra of the free glycine ion and the free glycine molecule. Considerable charge redistributions manifest themselves in the spectra, going from the molecule to the ion mainly in the nitrogen and oxygen spectra. Upon hydration the changes are strongest in the carbon and oxygen spectra. |
| doi_str_mv | 10.1063/1.452492 |
| format | Article |
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| ispartof | The Journal of chemical physics, 1987-06, Vol.86 (11), p.6039-6045 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_452492 |
| source | AIP Digital Archive |
| subjects | Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Environmental and solvent effects Exact sciences and technology Physics |
| title | Theoretical Auger spectra of the glycine ion in solution |
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