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

KW - Li4C4H2N2

UR - http://www.scopus.com/inward/record.url?scp=85073060740&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/calculation-vibrational-parameters-electridelike-molecule-li4c4h2n2-pyridazine-molecule-c4h4n2

U2 - 10.1134/S0030400X19080083

DO - 10.1134/S0030400X19080083

M3 - Article

AN - SCOPUS:85073060740

VL - 127

SP - 218

EP - 224

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 2

ER -