Title of article :
Variational calculations of structures and energetics in very floppy trimers: A new computational implementation Original Research Article
Author/Authors :
S. Orlandini، نويسنده , , I. Baccarelli، نويسنده , , F.A. Gianturco، نويسنده ,
Issue Information :
ماهنامه با شماره پیاپی سال 2009
Pages :
8
From page :
384
To page :
391
Abstract :
Fully variational calculations which employ the Distributed Gaussian Functions (DGF) approach, and an overall potential within each trimer given as a sum of two-body potentials, have been implemented with a new computational scheme and used to verify the features of bound states in very weakly interacting systems. As test cases, the “half-neon” and the weakly bound bosonic He3, have been analyzed. The present, very extended expansions are discussed in detail and our findings are found to compare favorably with the existing results on these systems.
Keywords :
Computational chemistry , van der Waals systems , Bound state calculations , Variational expansion methods
Journal title :
Computer Physics Communications
Serial Year :
2009
Journal title :
Computer Physics Communications
Record number :
1137602
Link To Document :
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