Density functional theory calculations for mercury fulminate
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.712, pp.139-142, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 712
- Publication Date: 2004
- Doi Number: 10.1016/j.theochem.2004.08.048
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.139-142
- Middle East Technical University Affiliated: No
Abstract
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.