Nonadiabatic fragmentation of H 2 O + and isotopomers. Wave packet propagation using ab initio wavefunctions

The fragmentation of the water cation from its B[combining tilde] 2B2 electronic state, allowing the participation of the X[combining tilde] 2B1, Ã 2A1 and C[combining tilde] 2B1 states in the process, is simulated using the extended capabilities of the collocation GridTDSE code to account for the n...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018-11, Vol.20 (45), p.28511-28522
Main Authors: Suárez, Jaime, Méndez, L, Rabadán, I
Format: Article
Language:English
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Summary:The fragmentation of the water cation from its B[combining tilde] 2B2 electronic state, allowing the participation of the X[combining tilde] 2B1, Ã 2A1 and C[combining tilde] 2B1 states in the process, is simulated using the extended capabilities of the collocation GridTDSE code to account for the nonadiabatic propagation of wave packets in several potential energy surfaces connected by nonadiabatic couplings. Molecular data are calculated ab initio. Two initial wave packets are considered to reproduce two different experiments. The isotopic effect in the fragmentation of D2O+ and HDO+ is also studied and the results show very good agreement with the experimental cleavage preference in the fragmentation of HDO+.
ISSN:1463-9076
1463-9084
DOI:10.1039/C8CP03725F