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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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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.