Stability of the closed-shell atomic configurations with respect to variations in nuclear charge
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F20%3A00531300" target="_blank" >RIV/61389021:_____/20:00531300 - isvavai.cz</a>
Result on the web
<a href="https://journals.aps.org/pra/abstract/10.1103/PhysRevA.101.062504" target="_blank" >https://journals.aps.org/pra/abstract/10.1103/PhysRevA.101.062504</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevA.101.062504" target="_blank" >10.1103/PhysRevA.101.062504</a>
Alternative languages
Result language
angličtina
Original language name
Stability of the closed-shell atomic configurations with respect to variations in nuclear charge
Original language description
In this paper we systematically investigate the stability of the restricted Hartree-Fock (RHF) solutions for all closed-shell atoms and ions up to xenon-like systems by means of a symmetry-adapted Thouless stability matrix. We express the RHF solution and the lowest eigenvalue of the stability matrix in the form of a series in 1/Z, Z is the nuclear charge. Using Padé and Weniger sequence transformations, we first determine the onset of the pure singlet instability, i.e., the instability preserving all the symmetries of the underlying Hamiltonian, and identify it with the critical charge Zc, i.e., the smallest charge supporting a bound-state RHF solution. This thus finally gives a physical meaning to the pure singlet instability. Consequently, we find that no basis-set-independent RHF solution for any doubly charged anion exists. Second, we determine the onset of instabilities associated with the breaking one of the symmetries of the Hamiltonian and give a simple qualitative criterion for their appearance. In particular, we find that once the shells are no longer filled according to the Aufbau principle for hydrogenic energy levels, cations are generally unstable with respect to monoexcitations violating the spherical symmetry.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10305 - Fluids and plasma physics (including surface physics)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review A
ISSN
2469-9926
e-ISSN
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Volume of the periodical
101
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
062504
UT code for WoS article
000537143200003
EID of the result in the Scopus database
2-s2.0-85087587370