Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2

Результат исследований: Научные публикации в периодических изданияхстатья

1 цитирование (Scopus)

Выдержка

Abstract: The frequencies and intensities are calculated for fundamental transitions between vibrational states of an electride-like molecule Li4C4H2N2 that can be obtained from the pyridazine molecule C4H4N2 by replacing two hydrogen atoms by lithium atoms and adding two other lithium atoms to nitrogen atoms. Spectral parameters of Li4C4H2N2 are calculated in the harmonic and anharmonic approximations using the MP2, CCSD, and QCISD methods with the sets of atomic functions aug-cc-pVDZ and aug-cc-pVTZ. For comparison the absorption spectrum of a pyridazine molecule was calculated in the same approximations. The calculations showed that, upon introducing lithium atoms into the pyridazine molecule, new intense bands appear and the spectral parameters of the bands present in the pyridazine spectrum are significantly changed. The results obtained may be useful for spectroscopic observation and identification of the new c-ompound.

Язык оригиналаанглийский
Страницы (с-по)218-224
ЖурналOPTICS AND SPECTROSCOPY
Том127
Номер выпуска2
Ранняя дата в режиме онлайн18 сен 2019
DOI
СостояниеОпубликовано - 2019

Отпечаток

Atoms
Molecules
Lithium
lithium
molecules
atoms
approximation
vibrational states
nitrogen atoms
hydrogen atoms
Absorption spectra
Hydrogen
absorption spectra
harmonics
Nitrogen
pyridazine

Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Атомная и молекулярная физика и оптика

Цитировать

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title = "Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2",
abstract = "Abstract: The frequencies and intensities are calculated for fundamental transitions between vibrational states of an electride-like molecule Li4C4H2N2 that can be obtained from the pyridazine molecule C4H4N2 by replacing two hydrogen atoms by lithium atoms and adding two other lithium atoms to nitrogen atoms. Spectral parameters of Li4C4H2N2 are calculated in the harmonic and anharmonic approximations using the MP2, CCSD, and QCISD methods with the sets of atomic functions aug-cc-pVDZ and aug-cc-pVTZ. For comparison the absorption spectrum of a pyridazine molecule was calculated in the same approximations. The calculations showed that, upon introducing lithium atoms into the pyridazine molecule, new intense bands appear and the spectral parameters of the bands present in the pyridazine spectrum are significantly changed. The results obtained may be useful for spectroscopic observation and identification of the new c-ompound.",
keywords = "electrides, LiCHN, pyridazine",
author = "Bulychev, {V. P.} and Buturlimova, {M. V.}",
year = "2019",
doi = "10.1134/S0030400X19080083",
language = "English",
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pages = "218--224",
journal = "OPTICS AND SPECTROSCOPY",
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Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2. / Bulychev, V. P.; Buturlimova, M. V.

В: OPTICS AND SPECTROSCOPY, Том 127, № 2, 2019, стр. 218-224.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2

AU - Bulychev, V. P.

AU - Buturlimova, M. V.

PY - 2019

Y1 - 2019

N2 - Abstract: The frequencies and intensities are calculated for fundamental transitions between vibrational states of an electride-like molecule Li4C4H2N2 that can be obtained from the pyridazine molecule C4H4N2 by replacing two hydrogen atoms by lithium atoms and adding two other lithium atoms to nitrogen atoms. Spectral parameters of Li4C4H2N2 are calculated in the harmonic and anharmonic approximations using the MP2, CCSD, and QCISD methods with the sets of atomic functions aug-cc-pVDZ and aug-cc-pVTZ. For comparison the absorption spectrum of a pyridazine molecule was calculated in the same approximations. The calculations showed that, upon introducing lithium atoms into the pyridazine molecule, new intense bands appear and the spectral parameters of the bands present in the pyridazine spectrum are significantly changed. The results obtained may be useful for spectroscopic observation and identification of the new c-ompound.

AB - Abstract: The frequencies and intensities are calculated for fundamental transitions between vibrational states of an electride-like molecule Li4C4H2N2 that can be obtained from the pyridazine molecule C4H4N2 by replacing two hydrogen atoms by lithium atoms and adding two other lithium atoms to nitrogen atoms. Spectral parameters of Li4C4H2N2 are calculated in the harmonic and anharmonic approximations using the MP2, CCSD, and QCISD methods with the sets of atomic functions aug-cc-pVDZ and aug-cc-pVTZ. For comparison the absorption spectrum of a pyridazine molecule was calculated in the same approximations. The calculations showed that, upon introducing lithium atoms into the pyridazine molecule, new intense bands appear and the spectral parameters of the bands present in the pyridazine spectrum are significantly changed. The results obtained may be useful for spectroscopic observation and identification of the new c-ompound.

KW - electrides

KW - LiCHN

KW - pyridazine

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U2 - 10.1134/S0030400X19080083

DO - 10.1134/S0030400X19080083

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JO - OPTICS AND SPECTROSCOPY

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