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- W4214930369 abstract "The photodissociation dynamics of N3+ excited from its (linear) 3Σg-/(bent) 3A″ ground to the first excited singlet and triplet states is investigated. Three-dimensional potential energy surfaces for the 1A', 1A″, and 3A' electronic states, correlating with the 1Δg and 3Πu states in linear geometry, for N3+ are constructed using high-level electronic structure calculations and represented as reproducing kernels. The reference ab initio energies are calculated at the MRCI+Q/aug-cc-pVTZ level of theory. For following the photodissociation dynamics in the excited states, rotational and vibrational distributions P(v') and P(j') for the N2 product are determined from vertically excited ground state distributions. Due to the different shapes of the ground state 3A″ potential energy surface and the excited states, appreciable angular momentum j' ∼ 60 is generated in diatomic fragments. The lifetimes in the excited states extend to at least 50 ps. Notably, results from sampling initial conditions from a thermal ensemble and from the Wigner distribution of the ground state wavefunction are comparable." @default.
- W4214930369 created "2022-03-05" @default.
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- W4214930369 date "2022-03-25" @default.
- W4214930369 modified "2023-09-26" @default.
- W4214930369 title "Photodissociation dynamics of N3+" @default.
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- W4214930369 doi "https://doi.org/10.1063/5.0085081" @default.
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