Density functional theory calculations for mercury fulminate
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.712, ss.139-142, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 712
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.08.048
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.139-142
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
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.