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Titolo:
STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN
Autore:
VINCENT MA; HILLIER IH;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Journal of physical chemistry
fascicolo: 10, volume: 99, anno: 1995,
pagine: 3109 - 3113
SICI:
0022-3654(1995)99:10<3109:SOTSAT>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
AUGMENTED BASIS-SETS; VIBRATIONAL FREQUENCIES; EQUILIBRIUM STRUCTURE; ELECTRON CORRELATION; TRANSITION STRUCTURE; ORBITAL METHODS; ATOM TRANSFER; AB-INITIO; STATES; OZONE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
51
Recensione:
Indirizzi per estratti:
Citazione:
M.A. Vincent e I.H. Hillier, "STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN", Journal of physical chemistry, 99(10), 1995, pp. 3109-3113

Abstract

All the minimum energy structures on the singlet and triplet potential energy surfaces of O3H2 have been calculated at a common level of theory, involving a high level of electron correlation (QCISD(T)). Of potential interest are the energies relative to the charge-transfer complex O-2(-).H2O+, which has been suggested as being a participant in the photonucleation of water droplets. A number of species on the O3H2 surfaces, such as dioxywater and 2-hydrotrioxy radical, are studied forthe first time at a high level of theory.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:48:57