Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Energetics of carbon clusters C8 and C10 from all-electron quantum Monte Carlo calculations
 

Summary: Energetics of carbon clusters C8 and C10 from all-electron quantum
Monte Carlo calculations
Yuri Shlyakhter and Svetlana Sokolova
Department of Physics, Pennsylvania State University, University Park, Pennsylvania 16802
Arne Lu¨chow
Institut fu¨r Physikalische Chemie I, Universita¨t Du¨sseldorf D-40225, Du¨sseldorf, Germany
James B. Andersona)
Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802
Received 20 January 1999; accepted 15 March 1999
The energetics of carbon clusters C8 and C10 in several configurations have been determined in
all-electron fixed-node quantum Monte Carlo calculations. The total electronic energies obtained are
0.4­1.2 hartrees lower than those of the lowest-energy analytic variational and coupled-cluster
calculations, and they are only 0.2 to 0.4 hartrees above the experimentally based total energies. The
recovery of correlation energy is 89%­94%. For C8, relative values are found to be in agreement
with earlier calculations: the cyclic C4h
1
Ag structure, the linear 3
g cumulenic , and the linear
1
g cumulenic structures are found lowest in energy and within 10 kcal/mol of each other. For

  

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

 

Collections: Chemistry