Mass spectrometry and ab initio calculation of AsSn+ (n= 1–7) ion structures
| Autor: | Guillermo Ramirez-Galicia, Milan Alberti, Josef Havel, Eladia María Peña-Méndez, Sachinkumar Dagurao Pangavhane |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Chemistry
010401 analytical chemistry Hartree–Fock method Ab initio 02 engineering and technology 021001 nanoscience & nanotechnology Ring (chemistry) 01 natural sciences Quantum chemistry 0104 chemical sciences Ion Inorganic Chemistry Crystallography Computational chemistry Atom Physics::Atomic and Molecular Clusters Materials Chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Basis set |
| Zdroj: | Polyhedron. 29:1567-1574 |
| ISSN: | 0277-5387 |
| DOI: | 10.1016/j.poly.2010.02.012 |
| 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 AsS n + (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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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