Density functional theory calculations for mercury fulminate

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.712, pp.139-142, 2004 (SCI-Expanded) identifier identifier


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. (C) 2004 Elsevier B.V. All rights reserved.