Mass spectrometry and ab initio calculation of AsSn+ (n = 1-7) ion structures

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Authors

RAMÍREZ-GALICIA Guillermo PENA-MÉNDEZ Eladia María PANGAVHANE Sachinkumar Dagurao ALBERTI Milan HAVEL Josef

Year of publication 2010
Type Article in Periodical
Magazine / Source Polyhedron
MU Faculty or unit

Faculty of Science

Citation
Field Analytic chemistry
Keywords Mass spectrometry ab initio calculation
Description 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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