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Titolo:
Reactivity and electronic states of O-4 along minimum energy paths
Autore:
Hernandez-Lamoneda, R; Ramirez-Solis, A;
Indirizzi:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico Univ Autonoma Estado Morelos Cuernavaca Morelos Mexico 62210 elos, Mexico Univ Autonoma Estado Morelos, Fac Ciencias, Cuernavaca 62210, Morelos, Mexico Univ Autonoma Estado Morelos Cuernavaca Morelos Mexico 62210 elos, Mexico
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 10, volume: 113, anno: 2000,
pagine: 4139 - 4145
SICI:
0021-9606(20000908)113:10<4139:RAESOO>2.0.ZU;2-X
Fonte:
ISI
Lingua:
ENG
Soggetto:
2ND-ORDER PERTURBATION-THEORY; EXCITED OXYGEN MOLECULES; VIBRATIONAL-RELAXATION; TRANSITION-STATE; OZONE FORMATION; SPECTROSCOPY; (O2)2; PHOTODISSOCIATION; CYCLOTETRAOXYGEN; DEFICIT;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
40
Recensione:
Indirizzi per estratti:
Indirizzo: Hernandez-Lamoneda, R Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico Univ Autonoma Estado Morelos Cuernavaca Morelos Mexico 62210
Citazione:
R. Hernandez-Lamoneda e A. Ramirez-Solis, "Reactivity and electronic states of O-4 along minimum energy paths", J CHEM PHYS, 113(10), 2000, pp. 4139-4145

Abstract

Ab initio calculations, of the ground and low-lying electronic states of O-4 along the minimum energy paths (MEP) for the reactions O-2(X (3)Sigma(g)(-))+O-2(X (3)Sigma(g)(-))-->O-4(X (1)A(1)) and O-2(X (3)Sigma(g)(-))+O-2(X(3)Sigma(g)(-))-->O-3(X (1)A(1))+O(P-3) have been performed. Our CASSCF(16,12)+CASMP2 calculations using the 5s4p3d2 f ANO basis set provide a solid basis to establish the stability of the O-4 chemically bound molecule. Surface crossings between singlet and triplet states have been found and further characterized by evaluating their spin-orbit coupling matrix elements. Our calculations show that for the ozone formation reaction there should be spin-orbit coupling transitions allowing vibrational to electronic energy transfer around the saddle point region. The formation of vibrationally excited O-2(a (1)Delta(g),v) is predicted to contribute to the dark channel reported in experiments. (C) 2000 American Institute of Physics. [S0021-9606(00)30334-8].

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Documento generato il 29/03/20 alle ore 01:55:56