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 He(3), 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. (C) 2008 Elsevier B.V. All rights reserved.

Variational calculations of structures and energetics in very floppy trimers: A new computational implementation / Orlandini, Sergio; Baccarelli, Isabella; Gianturco, Francesco Antonio. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - STAMPA. - 180:3(2009), pp. 384-391. [10.1016/j.cpc.2008.10.014]

Variational calculations of structures and energetics in very floppy trimers: A new computational implementation

ORLANDINI, SERGIO;BACCARELLI, ISABELLA;GIANTURCO, Francesco Antonio
2009

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 He(3), 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. (C) 2008 Elsevier B.V. All rights reserved.
2009
bound state calculations; computational chemistry; van der waals systems; variational expansion methods
01 Pubblicazione su rivista::01a Articolo in rivista
Variational calculations of structures and energetics in very floppy trimers: A new computational implementation / Orlandini, Sergio; Baccarelli, Isabella; Gianturco, Francesco Antonio. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - STAMPA. - 180:3(2009), pp. 384-391. [10.1016/j.cpc.2008.10.014]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/9121
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