Density functional theory calculations for mercury fulminate


Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.712, ss.139-142, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 712
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.08.048
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.139-142

Özet

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.