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

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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.

Original languageEnglish
Pages (from-to)218-224
JournalOPTICS AND SPECTROSCOPY
Volume127
Issue number2
Early online date18 Sep 2019
DOIs
Publication statusPublished - 2019

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

Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics

Cite this

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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",
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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.

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