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Time-dependent description of the predissociation of N 2+in the C 2Σu …

Acceso Cerrado
ID Minciencias: ART-0000381365-34
Ranking: ART-ART_A1

Abstract:

The predissociation of the ${\mathrm{N}}_{2}{}^{+}$ molecular ion in the $C {}^{2}{\mathrm{\ensuremath{\Sigma}}}_{u}{}^{+}$ electronic state through the nonadiabatic coupling with the $B {}^{2}{\mathrm{\ensuremath{\Sigma}}}_{u}{}^{+}$ electronic state is studied by solving the Schr\"odinger equation. The predissociation rates are calculated using Fermi's golden rule and compared with experimental results. We characterize the dynamics by calculating the nuclear probability density $\ensuremath{\rho}(R,t)$, the nuclear flux density $j(R,t)$, and the two-electron flux density $\mathbf{j}({\mathbf{r}}_{1},{\mathbf{r}}_{2},t)$. It is found that at the early dynamics, $t\ensuremath{\le}100$ fs, Fermi's golden rule breaks down, while a strong correlation between the electronic and nuclear dynamics is observed. Fourier analyses of the probability and flux densities are also presented and yield insight in their frequency dependency.

Tópico:

Advanced Chemical Physics Studies

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Citations: 9
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Información de la Fuente:

SCImago Journal & Country Rank
FuentePhysical review. A/Physical review, A
Cuartil año de publicaciónNo disponible
Volumen94
Issue5
Páginas053423 - N/A
pISSNNo disponible
ISSN2469-9926

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