Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00487217" target="_blank" >RIV/68378271:_____/16:00487217 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/16:00506760
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.5b10685" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.5b10685</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.5b10685" target="_blank" >10.1021/acs.jpca.5b10685</a>
Alternative languages
Result language
angličtina
Original language name
Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations
Original language description
Complex eigenvalues, resonances, play an important role in a large variety of fields in physics and chemistry. Our work shows a method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Padé). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit, these passages to the complex plane are closed. As illustrative numerical examples we calculated the autoionization Feshbach resonances of helium, hydrogen anion, and hydrogen molecule. We show that our results are in an excellent agreement with the results obtained by other theoretical methods and with available experimental results.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LG13029" target="_blank" >LG13029: Research in the Frame of the Internatinal Center for Dense Magnetized Plasmas</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
—
Volume of the periodical
120
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
3098-3108
UT code for WoS article
000376417300018
EID of the result in the Scopus database
2-s2.0-84971255019