The rovibrational energy levels of the diatomic silver anion and neutral silver dimer

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.

The dataset contains the main file of data with rovibrational energy levels of Ag2- and Ag2 molecules (Ag2m_Ag2_rovibrational_energy_levels_J0_J535.csv) as well as the files of Gnuplot script allowing to create the figure with the map of rovibrational energy levels:

Ag2m_Ag2_map_of_rovibrational_energy_levels.gnuplot;
Ag2m_Ag2_map_of_rovibrational_energy_levels_for_gnuplot_script.dat;
Ag2m_Ag2_map_of_rovibrational_energy_levels_gnuplot_figure.eps.

The main file related to the rovibrational energy levels of Ag2- and Ag2 molecules is arranged in 1608 columns. The rotational quantum number J varies from 0 to 535, so the data connected with each specific J are organized within the following three columns:

vib_nr_J – the vibrational quantum number v of the Ag2- or Ag2 molecule corresponds to the specific quantum number J;
flag_J – the flag informs if the rovibrational energy level (v, J) is associated with the Ag2- or Ag2 dimer;
J – the energy of the rovibrational level (v, J) of the Ag2- or Ag2 molecule given in the units of hartree.

To create the figure with the map of rovibrational energy levels use the Gnuplot program (http://www.gnuplot.info/) and the following shell command:

gnuplot Ag2m_Ag2_map_of_rovibrational_energy_levels.gnuplot

All files should be placed in one directory.

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Ag2m_Ag2_rovibrational_energy_levels_J0_J535.zip

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Przykładowy skrypt do wyliczenia:
https://github.com/antespi/s3md5

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CC BY-NC-SA

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Rok publikacji:

2021

Data zatwierdzenia:

2021-04-12

Język danych badawczych:

angielski

Dyscypliny:

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

DOI:

10.34808/a6sj-5v57

Seria:

Spontaneous electron emission versus dissociation in internally hot silver dimer anions

Weryfikacja:

Politechnika Gdańska

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wyświetlono 195 razy

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