Autocorrelation function for the chosen effective potential of the diatomic silver anion

Opis

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

In this dataset, we present an example of the autocorrelation function for the effective potential of Ag2- molecule with the rotational quantum number J=254. This function describes the evolution of the initial nuclear wavepacket in the electronic ground state of the molecular anion Ag2-. The Ag2m_J254_Autocorrelation.csv file contains two columns, one with energy (in cm^-1 units), and one with intensity (dimensionless) corresponding to the energy of the rovibrational levels. Additionally, the files located in the archive (autocorrelation_function_rovibrational_energy_levels_gnuplot_script.zip) allow the creation of the figure with the comparison of the rovibrational energy levels calculated by time-dependent and time-independent methods. The figure can be created using the Gnuplot program (http://www.gnuplot.info/) and the following shell command:

gnuplot autocorrelation_function.gnuplot

All Gnuplot script files must be placed in one directory.

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Ag2m_J254_Autocorrelation.zip

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Rok publikacji:

2021

Data zatwierdzenia:

2021-04-19

Język danych badawczych:

angielski

Dyscypliny:

nauki fizyczne (Dziedzina nauk ścisłych i przyrodniczych)
nauki chemiczne (Dziedzina nauk ścisłych i przyrodniczych)

DOI:

10.34808/740p-pt37

Seria:

Spontaneous electron emission versus dissociation in internally hot silver dimer anions

Weryfikacja:

Politechnika Gdańska

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wyświetlono 170 razy

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