The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI2 and Sn2I4, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with C s and the other with C 2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method. Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.
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Acknowledgment We thank the Hungarian Scientific Research Fund for support (OTKA K 60365) and the National Information Infrastructure Development Program of Hungary for additional computer time.
- Group 14 dihalides
- Molecular structure
- Thermodynamic properties
- Tin diiodide