English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/153854
Share/Impact:
Statistics
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

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

AuthorsRoncero, Octavio
Issue Date21-Nov-2016
CitationEuropean Conference on Laboratory Astrophysics (2016)
AbstractPhotodissociation 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.
DescriptionPresentación con 38 diapositivas ; Conferencia invitada ; ECLA 2016: Gas on the rock, CSIC, Madrid, Spain, 21-25 Nov. 2016
URIhttp://hdl.handle.net/10261/153854
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
Files in This Item:
File Description SizeFormat 
Quantum.pdf13,7 MBUnknownView/Open
Show full item record
Review this work
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.