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Titolo:
Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands
Autore:
Balint-Kurti, GG; Fusti-Molnar, L; Brown, A;
Indirizzi:
Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England Univ Bristol Bristol Avon England BS8 1TS Bristol BS8 1TS, Avon, England Univ Arkansas, Dept Chem, Fayetteville, AR 72701 USA Univ Arkansas Fayetteville AR USA 72701 Chem, Fayetteville, AR 72701 USA Univ Alabama, Dept Phys & Astron, Tuscaloosa, AL 35487 USA Univ Alabama Tuscaloosa AL USA 35487 s & Astron, Tuscaloosa, AL 35487 USA
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 5, volume: 3, anno: 2001,
pagine: 702 - 710
SICI:
1463-9076(2001)3:5<702:POHPIC>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO; POTENTIAL-ENERGY; POLAR SUNRISE; DIPOLE-MOMENT; MOLECULAR PHOTOFRAGMENTATION; PHOTO-DISSOCIATION; OZONE DEPLETION; BROMINE; DYNAMICS; CHEMISTRY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
43
Recensione:
Indirizzi per estratti:
Indirizzo: Balint-Kurti, GG Univ Bristol, Sch Chem, Cantocks Close, Bristol BS8 1TS, Avon, England Univ Bristol Cantocks Close Bristol Avon England BS8 1TS
Citazione:
G.G. Balint-Kurti et al., "Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands", PHYS CHEM P, 3(5), 2001, pp. 702-710

Abstract

Total absorption cross-sections and product rotational quantum state distributions are computed from first principles for the first two ultraviolet absorption bands of the HOBr molecule corresponding to excitation to the 1 (1)A " and 2 (1)A' states. The dynamical calculations are based on ab initiopotential energy surfaces and transition dipole moment surfaces. The theory of triatomic photodissociation is presented in detail, in a manner which is clearer than previously available, and an important correction is made to the theoretical formulae. The theory takes proper account of angular momentum coupling and of the parity of all of the constituent wavefunctions. Itis applicable to any initial (or final) angular momentum. The computed absorption bands agree reasonably well with available experimental results buthighlight shortcomings of the electronic structure calculations on which these dynamical calculations are based. Predictions are made for the effect of excitation of initial vibrational states on the absorption line shapes.

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Documento generato il 05/04/20 alle ore 12:40:11