title: Comparative analysis of calculation methods in electron spectroscopy
metadata.name: dc.contributor.author
metadata.value: Andreeva, Tatiana A.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Bedrina, Marina E.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Ovsyannikov, Dmitry A.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2020-03-05T12:49:37Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2020-03-05T12:49:37Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2019-12
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: Andreeva T. A., Bedrina M. E., Ovsyannikov D. A. Comparative analysis of calculation methods in electron spectroscopy. Vestnik of Saint Petersburg University. Applied Mathematics. Computer Science. Control Processes, 2019, vol. 15, iss. 4, pp. 518–528.
metadata.lang: en_GB
metadata.name: dc.identifier.other
metadata.value: https://doi.org/10.21638/11701/spbu10.2019.408
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/17161
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: The possibilities of the electron density functional method DFT with hybrid functionals
  B3LYP and M06-HF with various basis sets for calculating the electronic spectra of molecules
  were analyzed. It was shown that the specific form of the basis sets 6-31G, cc-PVDZ,
  6-311 ++ G ** are not significantly influence on the value of the long-wave transition band
  in the electronic absorption spectrum of 3,6-diamino-N-methyl phthalimide. The choice of
  the hybrid potential in the method of the non-stationary theory of the TD-DFT density
  functional and especially using CIS configuration interaction scheme leads to noticeable
  differences in the calculated values of the (π −π∗)-transition band. For all other transitions,
  the changes were not so significant. The electronic spectra of ten compounds — substituted
  phthalimide were calculated by different methods using the 6-31G basis set. The structure of
  a substance uniquely determines the spectrum pattern. Comparing results of calculations of
  these compounds by the TD-DFT method and the CIS method, which includes single-excited
  states, we concluded that the best agreement with the experiment is observed using the CIS
  method and the 6-31G basis set.
metadata.lang: en_GB
metadata.name: dc.language.iso
metadata.value: ru
metadata.lang: en_GB
metadata.name: dc.publisher
metadata.value: St Petersburg State University
metadata.lang: en_GB
metadata.name: dc.relation.ispartofseries
metadata.value: Vestnik of St Petersburg University. Applied Mathematics. Computer Science. Control Processes;Volume 15; Issue 4
metadata.lang: -
metadata.name: dc.subject
metadata.value: density functional theory
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: basis functions
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: TD-DFT
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: CIS
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: electronic spectra
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: phthalimides
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Comparative analysis of calculation methods in electron spectroscopy
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
resources.filename: 518-528.pdf
resources.url: https://dspace.spbu.ru/bitstream/11701/17161/1/518-528.pdf
resources.format: Adobe PDF
resources.size: 383,23 kB