Matches in SemOpenAlex for { <https://semopenalex.org/work/W2953301009> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2953301009 abstract "This is a thorough theoretical study of the photodissociation of ClOOCl. We present ab initio calculations of the potential energy curves and a modification of the semiempirical MNDO-d method, designed so as to reproduce the ab initio results as well as available experimental data. Simulations of the nonadiabatic photodissociation dynamics have been run with a direct semiclassical method, based on the semiempirical wavefunctions and potential energy surfaces. We have run three groups of trajectories, with randomly chosen initial conditions, such as to simulate excitation in three different regions of the absorption spectrum, around 460, 325 and 264 nm, respectively. We find that dissociation to 2Cl + O2 is the main photoreaction, and a small amount of ClO is formed at the highest excitation energies. The mechanism is mainly sequential at low energies, involving the short lived species ClOO, while at high energies the synchronous Cl–O bond breaking prevails. We compare the computed quantum yields, final fragment energies and anisotropy parameters with the corresponding experimental quantities, measured by Moore et al. (T. A. Moore, M. Okomura, J. W. Seale and T. K. Minton, J. Phys. Chem., 1999, 103, 1691. Ref. 1.) and we propose a partially new interpretation of their observations." @default.
- W2953301009 created "2019-06-27" @default.
- W2953301009 creator A5002897076 @default.
- W2953301009 creator A5007691354 @default.
- W2953301009 creator A5053996619 @default.
- W2953301009 creator A5080469867 @default.
- W2953301009 date "2010-05-23" @default.
- W2953301009 modified "2023-09-24" @default.
- W2953301009 title "ChemInform Abstract: Theoretical Study of the Photodissociation Dynamics of ClOOCl." @default.
- W2953301009 cites W2075125942 @default.
- W2953301009 doi "https://doi.org/10.1002/chin.200152002" @default.
- W2953301009 hasPublicationYear "2010" @default.
- W2953301009 type Work @default.
- W2953301009 sameAs 2953301009 @default.
- W2953301009 citedByCount "1" @default.
- W2953301009 countsByYear W29533010092022 @default.
- W2953301009 crossrefType "journal-article" @default.
- W2953301009 hasAuthorship W2953301009A5002897076 @default.
- W2953301009 hasAuthorship W2953301009A5007691354 @default.
- W2953301009 hasAuthorship W2953301009A5053996619 @default.
- W2953301009 hasAuthorship W2953301009A5080469867 @default.
- W2953301009 hasConcept C102931765 @default.
- W2953301009 hasConcept C113603373 @default.
- W2953301009 hasConcept C121332964 @default.
- W2953301009 hasConcept C126661725 @default.
- W2953301009 hasConcept C147597530 @default.
- W2953301009 hasConcept C147789679 @default.
- W2953301009 hasConcept C161790260 @default.
- W2953301009 hasConcept C178790620 @default.
- W2953301009 hasConcept C183971685 @default.
- W2953301009 hasConcept C184779094 @default.
- W2953301009 hasConcept C185592680 @default.
- W2953301009 hasConcept C2778153843 @default.
- W2953301009 hasConcept C2781442258 @default.
- W2953301009 hasConcept C32909587 @default.
- W2953301009 hasConcept C41999313 @default.
- W2953301009 hasConcept C535169671 @default.
- W2953301009 hasConcept C54582936 @default.
- W2953301009 hasConcept C55493867 @default.
- W2953301009 hasConcept C62520636 @default.
- W2953301009 hasConcept C75473681 @default.
- W2953301009 hasConcept C83581075 @default.
- W2953301009 hasConcept C84114770 @default.
- W2953301009 hasConcept C84551667 @default.
- W2953301009 hasConcept C85725439 @default.
- W2953301009 hasConceptScore W2953301009C102931765 @default.
- W2953301009 hasConceptScore W2953301009C113603373 @default.
- W2953301009 hasConceptScore W2953301009C121332964 @default.
- W2953301009 hasConceptScore W2953301009C126661725 @default.
- W2953301009 hasConceptScore W2953301009C147597530 @default.
- W2953301009 hasConceptScore W2953301009C147789679 @default.
- W2953301009 hasConceptScore W2953301009C161790260 @default.
- W2953301009 hasConceptScore W2953301009C178790620 @default.
- W2953301009 hasConceptScore W2953301009C183971685 @default.
- W2953301009 hasConceptScore W2953301009C184779094 @default.
- W2953301009 hasConceptScore W2953301009C185592680 @default.
- W2953301009 hasConceptScore W2953301009C2778153843 @default.
- W2953301009 hasConceptScore W2953301009C2781442258 @default.
- W2953301009 hasConceptScore W2953301009C32909587 @default.
- W2953301009 hasConceptScore W2953301009C41999313 @default.
- W2953301009 hasConceptScore W2953301009C535169671 @default.
- W2953301009 hasConceptScore W2953301009C54582936 @default.
- W2953301009 hasConceptScore W2953301009C55493867 @default.
- W2953301009 hasConceptScore W2953301009C62520636 @default.
- W2953301009 hasConceptScore W2953301009C75473681 @default.
- W2953301009 hasConceptScore W2953301009C83581075 @default.
- W2953301009 hasConceptScore W2953301009C84114770 @default.
- W2953301009 hasConceptScore W2953301009C84551667 @default.
- W2953301009 hasConceptScore W2953301009C85725439 @default.
- W2953301009 hasLocation W29533010091 @default.
- W2953301009 hasOpenAccess W2953301009 @default.
- W2953301009 hasPrimaryLocation W29533010091 @default.
- W2953301009 hasRelatedWork W1526018243 @default.
- W2953301009 hasRelatedWork W1629027191 @default.
- W2953301009 hasRelatedWork W1964780150 @default.
- W2953301009 hasRelatedWork W1970910417 @default.
- W2953301009 hasRelatedWork W1986772427 @default.
- W2953301009 hasRelatedWork W2005044054 @default.
- W2953301009 hasRelatedWork W2008967541 @default.
- W2953301009 hasRelatedWork W2018462467 @default.
- W2953301009 hasRelatedWork W2023855332 @default.
- W2953301009 hasRelatedWork W2027531076 @default.
- W2953301009 hasRelatedWork W2032328496 @default.
- W2953301009 hasRelatedWork W2032787759 @default.
- W2953301009 hasRelatedWork W2040544385 @default.
- W2953301009 hasRelatedWork W2049376691 @default.
- W2953301009 hasRelatedWork W2059460437 @default.
- W2953301009 hasRelatedWork W2059945811 @default.
- W2953301009 hasRelatedWork W2075125942 @default.
- W2953301009 hasRelatedWork W2128370614 @default.
- W2953301009 hasRelatedWork W2980968613 @default.
- W2953301009 hasRelatedWork W3102924273 @default.
- W2953301009 isParatext "false" @default.
- W2953301009 isRetracted "false" @default.
- W2953301009 magId "2953301009" @default.
- W2953301009 workType "article" @default.