Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron - Open Research Data - Bridge of Knowledge

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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron

Description

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 coupling element between the the molecular anion Ag2- in the ground electronic state with the ground state of Ag2 dimer and continuum electron for varying electronic distances and several energies of the continuum electron. As shown by the formula in the graphic abstract, the caluclated coupling element is the first-order derivative over internuclear distance, between the continuum wave function of Ag2+free electron and bound function of Ag2-, integrated over electronic coordinates. The csv file in this dataset consists values of coupling element (in atomic units) for the chosen energiey of the deatached continuum electron (E_cont=x, where x=[50,40,30,24,20,10]mEv is the kinetic energy of the continuum electron) for varying internuclear distance, R (ranging from 2 to 3.4 Angstroms), shown in the first column.

Illustration of the publication

Dataset file

Ag2-_Ag2+e_coupling_elements.csv
33.1 kB, S3 ETag cd0f5af333758b17632f4e3a3ab05d26-1, downloads: 78
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hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.

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File details

License:
Creative Commons: by-nc-sa 4.0 open in new tab
CC BY-NC-SA
Non-commercial - Share-alike

Details

Year of publication:
2021
Verification date:
2021-04-15
Dataset language:
English
Fields of science:
  • physical sciences (Natural sciences)
  • chemical sciences (Natural sciences)
DOI:
DOI ID 10.34808/nb5s-3y39 open in new tab
Series:
Verified by:
Gdańsk University of Technology

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