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16 June 2000 Z .Chemical Physics Letters 323 2000 229233
 

Summary: 16 June 2000
Z .Chemical Physics Letters 323 2000 229­233
www.elsevier.nlrlocatercplett
Energetics of carbon clusters C from all-electron quantum20
Monte Carlo calculations
Svetlana Sokolova a
, Arne Luchow b
, James B. Anderson c,)
¨
a
Department of Physics, PennsylÕania State UniÕersity, UniÕersity Park, PA 16802, USA
b
Institut fur Physikalische Chemie, Heinrich-Heine-UniÕersitat Dusseldorf, 40225 Dusseldorf, Germany¨ ¨ ¨ ¨
c
Department of Chemistry, PennsylÕania State UniÕersity, UniÕersity Park, PA 16802, USA
Received 20 March 2000; in final form 9 May 2000
Abstract
The energetics of the ring, bowl, and cage isomers of C were determined in all-electron fixed-node quantum Monte20
Carlo calculations. In good agreement with results from valence-only quantum Monte Carlo calculations and from
Møller­Plesset calculations with large basis sets, the calculations predict the lowest-energy isomer to be the bowl isomer.

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry