Density functional theory calculations for mercury fulminate

2004-12-31
Turker, L
Erkoç, Şakir
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.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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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.