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Quantum Chemistry of small molecules, reactivity, state to state reaction rates and photodissociation

AutorRoncero, Octavio
Fecha de publicación21-nov-2016
CitaciónEuropean Conference on Laboratory Astrophysics (2016)
ResumenPhotodissociation and reactive collision rates are needed to properly account for the observed lines in different astrophysical environments and determine the physical conditions. HCN and its isomer HNC are widely detected in space, and in photodissociation regions the HNC/HCN ratio presents anomalies. In order to understand their stability the photoabsorption cross section has been studied recently for the isomers in a wide range of excitation energies [1]. It is found that HNC has a significant larger absorption cross section than HCN, and it is therefore destroyed more efficiently by UV radiation. The reaction M+ + H2 --> MH+ + H are studied with quantum methods to obtain the state-to-state rates for simple hydrides like CH+ [2] and OH+[3], and their effect on the observed intensity of lines arising from excited rotational levels will be commented. H+3 plays a fundamental role in the formation of hydrides in colder environments. H+3 is created in H2+H+2 [4] collisions and its subsequent ortho/para transformation in the H2 +H+3 [5], which will also be described. In those cases a full quantum treatment is no possible at the low temperatures of interest, and the use of combined zero-point energy corrected quasi-classical results combined with statistical models to account for the nuclear spin permutation will be described. Finally, some recent improvements on the quantum description of H+3 +H2 and H^+_3 +H exchange reactions will be described.
DescripciónPresentación con 38 diapositivas ; Conferencia invitada ; ECLA 2016: Gas on the rock, CSIC, Madrid, Spain, 21-25 Nov. 2016
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