Density functional theory calculations for mercury fulminate

Date

2004-12-31

Author

Turker, L
Erkoç, Şakir

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The structural and electronic properties of isolated neutral mercury fulminate molecule (C2N2O2Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/56880

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.08.048

Collections

Department of Physics, Article

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Citation Formats

L. Turker and Ş. Erkoç, “Density functional theory calculations for mercury fulminate,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 139–142, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56880.