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Titolo:
COMPUTER-SIMULATION OF WATER CLUSTERS CONTAINING AN H2O-O-2 CHARGE-TRANSFER COMPLEX
Autore:
DOSSANTOS DHV; VAUGHN SJ; AKHMATSKAYA EV; VINCENT MA; MASTERS AJ;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Journal of the Chemical Society. Faraday transactions
fascicolo: 16, volume: 93, anno: 1997,
pagine: 2781 - 2785
SICI:
0956-5000(1997)93:16<2781:COWCCA>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS; OXYGEN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
15
Recensione:
Indirizzi per estratti:
Citazione:
D.H.V. Dossantos et al., "COMPUTER-SIMULATION OF WATER CLUSTERS CONTAINING AN H2O-O-2 CHARGE-TRANSFER COMPLEX", Journal of the Chemical Society. Faraday transactions, 93(16), 1997, pp. 2781-2785

Abstract

A proposed mechanism for the photonucleation of water vapour in the presence of oxygen involves the initial formation of a charge-transfer (CT) complex of molecular oxygen and water, H2O+O2-. The large dipole of this complex then attracts the surrounding polar water molecules, thereby forming a cluster. To investigate the properties of such a cluster, we have carried out computer simulations at 300 K using two different water models. For both models, we found that the complex resided preferentially at the surface of the cluster despite its large dipole moment. This preference was in accord with the results of ab initio calculations carried out on a small cluster. The internal energy difference between a cluster of n water molecules and a cluster of (n - 1) water molecules and one complex was of the order of 10-20 kJ mol(-1), the precise value depending on the cluster size. This energetic stabilisation reflects the fact that the CT complex can make three hydrogen bonds in contrast to the two made by a water molecule.

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Documento generato il 04/12/20 alle ore 06:21:22