Сравнительный анализ расчетных методов электронной спектроскопии

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Сравнительный анализ расчетных методов электронной спектроскопии. / Andreeva, T. A.; Bedrina, M. E.; Овсянников, Дмитрий Александрович.

In: Vestnik Sankt-Peterburgskogo Universiteta, Prikladnaya Matematika, Informatika, Protsessy Upravleniya, Vol. 15, No. 4, 2019, p. 518-528.

Research output: Contribution to journal › Article › peer-review

Author

Andreeva, T. A. ; Bedrina, M. E. ; Овсянников, Дмитрий Александрович. / Сравнительный анализ расчетных методов электронной спектроскопии. In: Vestnik Sankt-Peterburgskogo Universiteta, Prikladnaya Matematika, Informatika, Protsessy Upravleniya. 2019 ; Vol. 15, No. 4. pp. 518-528.

BibTeX

@article{0e6bfe4e3d76448db48b24422f449454,

title = "Сравнительный анализ расчетных методов электронной спектроскопии",

abstract = "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.",

keywords = "Basis functions, CIS, Density functional theory, Electronic spectra, Phthalimides, TD-DFT",

author = "Andreeva, {T. A.} and Bedrina, {M. E.} and Овсянников, {Дмитрий Александрович}",

year = "2019",

doi = "10.21638/11702/spbu10.2019.408",

language = "русский",

volume = "15",

pages = "518--528",

journal = " ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ",

issn = "1811-9905",

publisher = "Издательство Санкт-Петербургского университета",

number = "4",

}

RIS

TY - JOUR

T1 - Сравнительный анализ расчетных методов электронной спектроскопии

AU - Andreeva, T. A.

AU - Bedrina, M. E.

AU - Овсянников, Дмитрий Александрович

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - Basis functions

KW - CIS

KW - Density functional theory

KW - Electronic spectra

KW - Phthalimides

KW - TD-DFT

UR - http://www.scopus.com/inward/record.url?scp=85082037343&partnerID=8YFLogxK

U2 - 10.21638/11702/spbu10.2019.408

DO - 10.21638/11702/spbu10.2019.408

M3 - статья

AN - SCOPUS:85082037343

VL - 15

SP - 518

EP - 528

JO - ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ

JF - ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ

SN - 1811-9905

IS - 4

ER -

ID: 86305732