Density functional theory calculations for mercury fulminate

Turker, L; Erkoc, ŞAKİR

doi:10.1016/j.theochem.2004.08.048

Density functional theory calculations for mercury fulminate

Atıf İçin Kopyala

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.712, ss.139-142, 2004 (SCI-Expanded)

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.