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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
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.
The dataset contains two files:
- Ag2m_lifetime_rotational_predissociation.csv,
- Ag2m_Ag2_lifetime_spontaneous_electron_emission.csv.
The file related to the rotational predissociation lifetimes of the Ag2- molecule is arranged in five columns. v and J are the vibrational and rotational quantum numbers, respectively, which characterize the quasibond states of the Ag2- molecule. E denotes the energy of the level given in the units of cm^-1. The level_width and lifetime columns are the values of width and lifetime of the specific rovibrational quasibond level. The level widths are given in cm^-1 units, while lifetimes are in seconds.
The file related to the spontaneous electron emission lifetimes of the Ag2- molecule is arranged in six columns. The kinetic energies of the ejected electrons equal to the differences between the initial and final rovibronic states of the Ag2- and Ag2 molecules, respectively. We assume that in this process the rotational quantum number J is equal to zero. The first two columns denote the initial vibrational quantum number (vAg2m) of Ag2- molecule and the final vibrational quantum number (vAg2) of the neutral silver dimer, respectively. delta_E given in units of cm^-1 is energy spacing between initial and final rovibrational levels, related to the kinetic energy of the ejected electron. The module of the vibrational non-adiabatic coupling matrix element [a.u.] is presented in the fourth column (module_Lambda_fi). prob_autodetachment and lifetime columns denote the probability of the electron autodetachment per unit time given in 1/s units and the spontaneous electron emission lifetime given in seconds, respectively.
Dataset file
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.Example script for calculation:
https://github.com/antespi/s3md5
File details
- License:
-
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CC BY-NC-SANon-commercial - Share-alike
Details
- Year of publication:
- 2021
- Verification date:
- 2021-04-12
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- chemical sciences (Natural sciences)
- DOI:
- DOI ID 10.34808/rrs6-4871 open in new tab
- Series:
- Verified by:
- Gdańsk University of Technology
Keywords
- Ag2
- Ag2-
- silver dimer
- nonadiabatic coupling
- potential energy curves
- rovibrational predissociation
- continuum orbitals
- spontaneous electron emission
- lifetime
- quantum dynamics
- CCSD(T) method
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