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Titolo:
Monte Carlo simulation of F-(H2O)(4) using an ab initio potential
Autore:
Vaughn, SJ; Akhmatskaya, EV; Vincent, MA; Masters, AJ; Hillier, IH;
Indirizzi:
Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 9, volume: 110, anno: 1999,
pagine: 4338 - 4346
SICI:
0021-9606(19990301)110:9<4338:MCSOFU>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; WATER CLUSTERS; ORGANIC-MOLECULES; WAVE-FUNCTIONS; DENSITY; SOLVATION; DYNAMICS; ANION; IONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
39
Recensione:
Indirizzi per estratti:
Indirizzo: Vaughn, SJ Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, Lancs, England Univ Manchester Oxford Rd Manchester Lancs England M13 9PL land
Citazione:
S.J. Vaughn et al., "Monte Carlo simulation of F-(H2O)(4) using an ab initio potential", J CHEM PHYS, 110(9), 1999, pp. 4338-4346

Abstract

We present results concerning the structure and energetics of the cluster F-(H2O)(4) at 0 K, using high quality ab initio methods, and at a temperature of 300 K, using an ab initio Monte Carlo simulation. At 0 K, we find theglobal energy minimum corresponds to three waters solvating the fluoride ion and with the fourth water in an outer hydration shell, hydrogen bonding to the other water molecules. Structures involving four waters hydrogen bonding to the fluoride are, however, of only slightly higher energy. At 300 K, the simulation results indicate that the fluoride is mostly to be found within a tetrahedron of solvating water molecules. The cluster is mobile, however, and a wide variety of structures are sampled. (C) 1999 American Institute of Physics. [S0021-9606(99)00208-1].

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Documento generato il 04/12/20 alle ore 06:36:42