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Titolo:
MODELING THE PHOTONUCLEATION OF WATER-VAPOR BY UV IN THE PRESENCE OF OXYGEN AND THE ABSENCE OF POLLUTANTS
Autore:
BROWN WB; HILLIER IH; MASTERS AJ; PALMER IJ; DOSSANTOS DHV; STEIN M; VINCENT MA;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Faraday discussions
fascicolo: 100, , anno: 1995,
pagine: 253 - 267
SICI:
1359-6640(1995):100<253:MTPOWB>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
CONFIGURATION-INTERACTION CALCULATIONS; BOUND-STATE EIGENVALUES; GRID HAMILTONIAN METHOD; SCHRODINGER-EQUATION; BASIS SET; EIGENFUNCTIONS; EXPANSIONS; ENERGIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
46
Recensione:
Indirizzi per estratti:
Citazione:
W.B. Brown et al., "MODELING THE PHOTONUCLEATION OF WATER-VAPOR BY UV IN THE PRESENCE OF OXYGEN AND THE ABSENCE OF POLLUTANTS", Faraday discussions, (100), 1995, pp. 253-267

Abstract

The progress on modelling work based on the hypothesis that the photonucleation of water vapour in the presence of oxygen is due to the formation of charge-transfer complexes of molecular oxygen and water, H2OO2-, is reported with argument in favour of the relevance of the phenomenon to aerosol formation in the atmosphere. The following results are described: (a) potential-energy curves for the complexes H2O . O-2 and H2O+O2-, and the calculated cross-section for the UV absorption H2O . O-2 and H2O+O2-; (b) possible alternative photochemical products arising from water and oxygen using ab initio electronic structure methods; (c) molecular dynamics calculations on small clusters of water molecules containing H2O+O2- complexes or H2O2 molecules; (d) an initialestimate of the rate of aerosol formation and of hydrogen peroxide production due to photonucleation in the absence of pollutants.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 05:48:22