AM1 treatment of some (nH(2)+mC)@C-60 systems

Date

2004-07-05

Author

Türker, Burhan Lemi

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Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62343

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.03.035

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “AM1 treatment of some (nH(2)+mC)@C-60 systems,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 165–168, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62343.