Structures and energies of ArnH2O (n= 1-26) clusters using a nonrigid potential surface: A molecular dynamics simulation

Autor:	G. G. Ferreira, João P. Braga, E. Borges
Rok vydání:	2008
Předmět:	Chemistry Binding energy Solvation Condensed Matter Physics Atomic and Molecular Physics and Optics Maxima and minima Molecular dynamics Chemical physics Intramolecular force Cluster (physics) Physical and Theoretical Chemistry Atomic physics Ground state Quantum
Zdroj:	International Journal of Quantum Chemistry. 108:2523-2529
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.21631
Popis:	Stable structures and minima energies of ArnH2O (n = 1–26) clusters are determined by carrying out a stochastic search method coupling to molecular dynamics calculations. A nonrigid intramolecular potential surface together with a pairwise-additive intermolecular potential are used. A growing pattern mechanism is described for the structures in the ground state and a solvation process is observed. Molecular relaxation effects are characterized and the second differences on the cluster binding energies are calculated. The relative stability of the structures is discussed and compared with previous theoretical results. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Databáze:	OpenAIRE
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