PM3 treatment of some endohedrally Se and H-2 doped C-60 systems

Turker, L

doi:10.1016/j.theochem.2004.09.030

PM3 treatment of some endohedrally Se and H-2 doped C-60 systems

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.717, ss.5-8, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 717
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2004.09.030
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.5-8
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules. (c) 2004 Elsevier B.V. All rights reserved.