The optimized spatial structures of the small clusters (with N up to 33) formed by an increasing number of 4He atoms, which act as a microsolvent surrounding the OH+ ionic molecular dopant, are obtained using a sum-of-potentials scheme corrected by three-body (3B) effects. The most stable structures are generated using the type of genetic algorithm described herein, and the se- quential formation of regular shell structures is analyzed in detail. Possible quantum corrections for both the solvent distribu- tions and the stable energetics are analyzed and discussed.
Microsolvation of an Ionic dopant in small 4He clusters: OH+ (3Sigma-)-4HeN via genetic algorithm optimizations / Marinetti, Fabio; Bodo, Enrico; Gianturco, Francesco Antonio. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 8:(2007), pp. 93-100. [10.1002/cphc.200600440]
Microsolvation of an Ionic dopant in small 4He clusters: OH+ (3Sigma-)-4HeN via genetic algorithm optimizations
MARINETTI, FABIO;BODO, Enrico;GIANTURCO, Francesco Antonio
2007
Abstract
The optimized spatial structures of the small clusters (with N up to 33) formed by an increasing number of 4He atoms, which act as a microsolvent surrounding the OH+ ionic molecular dopant, are obtained using a sum-of-potentials scheme corrected by three-body (3B) effects. The most stable structures are generated using the type of genetic algorithm described herein, and the se- quential formation of regular shell structures is analyzed in detail. Possible quantum corrections for both the solvent distribu- tions and the stable energetics are analyzed and discussed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
