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The Journal of Chemical Physics
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2022
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Photodissociation dynamics of N3+

Authors: Sarbani Patra; Juan Carlos San Vicente Veliz; Debasish Koner; Evan J. Bieske; Markus Meuwly;
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.

Countries
Switzerland, Australia, Switzerland
Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, 540, 530

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
4
Top 10%
Average
Average
Green
hybrid