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Issue 45, 2018
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Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions

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Abstract

The fragmentation of the water cation from its [B with combining tilde] 2B2 electronic state, allowing the participation of the [X with combining tilde] 2B1, Ã 2A1 and [C with 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+.

Graphical abstract: Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions

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Publication details

The article was received on 12 Jun 2018, accepted on 16 Sep 2018 and first published on 12 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP03725F
Citation: Phys. Chem. Chem. Phys., 2018,20, 28511-28522
  • Open access: Creative Commons BY-NC license
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    Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions

    J. Suárez, L. Méndez and I. Rabadán, Phys. Chem. Chem. Phys., 2018, 20, 28511
    DOI: 10.1039/C8CP03725F

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