Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.593, ss.175-178, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 593
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00309-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.175-178

Özet

Regio and stereoisomers of vicinal C60H2 and Be (C60H2)-C-@ systems are considered within the framework of AM I (SCF) type semiempirical calculations. Some of their physicochemical and electronic properties are reported. In-isomers of (BeC60H2)-C-@ structure after the geometry optimization yields quasi (BeC60H2)-C-@ structure. (C) 2002 Elsevier Science B.V. All rights reserved.