Mass spectrometry and ab initio calculation of AsSn+ (n = 1-7) ion structures
| Název česky | Hmotnostní spektrometrie a ab initio výpočtu AsSn+ (n = 1-7) |
|---|---|
| Autoři | |
| Rok publikování | 2010 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Polyhedron |
| Fakulta / Pracoviště MU | |
| Citace | |
| Obor | Analytická chemie, separace |
| Klíčová slova | Mass spectrometry ab initio calculation |
| Popis | Extensive quantum chemistry (QC) modeling of new arsenic sulfides identified by TOF MS was performed using Hartree-Fock and density functional calculations with the 6-311G* basis set and electronic energies as well as geometries of positively singly-charged mono-arsenic sulfide clusters were determined. It was found that the cyclic and bi-cyclic structures of AsSn+ (n = 1-7) clusters are more stable than open structures although all are hetero-cyclic. Also the structure of AsS7 is not the expected single-ring AsS7 as analogous to the S8 molecule but it posses a double ring structure with arsenic atom three coordinated. |
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