Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions. Issue 45 (12th November 2018)

• Record Type: Journal Article
• Authors: Suárez, Jaime; Méndez, L.; Rabadán, I.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 45(2018)
• Page Start: 28511
• Page End: 28522
• Publication Date: 2018-11-12
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp03725f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The nonadiabatic fragmentation of excited water cations (and isotopomers) is studied by propagating wave packets on ab initio potential energy surfaces. Abstract : The fragmentation of the water cation from its B̃ 2 B2 electronic state, allowing the participation of the X̃ 2 B1, Ã 2 A1 and C̃ 2 B1 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 D2 O + and HDO + is also studied and the results show very good agreement with the experimental cleavage preference in the fragmentation of HDO + .