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Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2. / Bulychev, V. P.; Buturlimova, M. V.; Tokhadze, K. G.

в: Chemical Physics Letters, Том 740, 137074, 02.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Bulychev, VP, Buturlimova, MV & Tokhadze, KG 2020, 'Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2', Chemical Physics Letters, Том. 740, 137074. https://doi.org/10.1016/j.cplett.2019.137074

APA

Bulychev, V. P., Buturlimova, M. V., & Tokhadze, K. G. (2020). Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2. Chemical Physics Letters, 740, [137074]. https://doi.org/10.1016/j.cplett.2019.137074

Vancouver

Bulychev VP, Buturlimova MV, Tokhadze KG. Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2. Chemical Physics Letters. 2020 Февр.;740. 137074. https://doi.org/10.1016/j.cplett.2019.137074

Author

Bulychev, V. P. ; Buturlimova, M. V. ; Tokhadze, K. G. / Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2. в: Chemical Physics Letters. 2020 ; Том 740.

BibTeX

@article{925be2193d1344bb8e33082b6ec9a4a8,
title = "Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2",
abstract = "Four stable hydrogen- and lithium-bonded heterodimers containing the HF molecule and an electride-like Li4C4H2N2 molecule were predicted by ab initio calculations. Equilibrium geometries, binding energies, and dipole moments were determined. The interaction-induced contributions to dipole moments and natural bond orbital charges were analyzed. Infrared transition frequencies and intensities of two stronger heterodimers were calculated in the harmonic approximation. Variational 1D anharmonic calculations performed for all stable heterodimers predicted negative frequency shifts up to −1000 cm−1 and an order of magnitude increase in intensity of the H–F stretching band upon formation of these systems.",
keywords = "Electride molecules, Hydrogen- and lithium-bonded complexes, Variational anharmonic calculation of spectral parameters",
author = "Bulychev, {V. P.} and Buturlimova, {M. V.} and Tokhadze, {K. G.}",
year = "2020",
month = feb,
doi = "10.1016/j.cplett.2019.137074",
language = "English",
volume = "740",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Calculation of heterodimers formed by the HF molecule and an electride-like molecule Li4C4H2N2

AU - Bulychev, V. P.

AU - Buturlimova, M. V.

AU - Tokhadze, K. G.

PY - 2020/2

Y1 - 2020/2

N2 - Four stable hydrogen- and lithium-bonded heterodimers containing the HF molecule and an electride-like Li4C4H2N2 molecule were predicted by ab initio calculations. Equilibrium geometries, binding energies, and dipole moments were determined. The interaction-induced contributions to dipole moments and natural bond orbital charges were analyzed. Infrared transition frequencies and intensities of two stronger heterodimers were calculated in the harmonic approximation. Variational 1D anharmonic calculations performed for all stable heterodimers predicted negative frequency shifts up to −1000 cm−1 and an order of magnitude increase in intensity of the H–F stretching band upon formation of these systems.

AB - Four stable hydrogen- and lithium-bonded heterodimers containing the HF molecule and an electride-like Li4C4H2N2 molecule were predicted by ab initio calculations. Equilibrium geometries, binding energies, and dipole moments were determined. The interaction-induced contributions to dipole moments and natural bond orbital charges were analyzed. Infrared transition frequencies and intensities of two stronger heterodimers were calculated in the harmonic approximation. Variational 1D anharmonic calculations performed for all stable heterodimers predicted negative frequency shifts up to −1000 cm−1 and an order of magnitude increase in intensity of the H–F stretching band upon formation of these systems.

KW - Electride molecules

KW - Hydrogen- and lithium-bonded complexes

KW - Variational anharmonic calculation of spectral parameters

UR - http://www.scopus.com/inward/record.url?scp=85077647980&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/6cec9bd1-a3c6-3650-b3d3-3d7f60fce1c5/

U2 - 10.1016/j.cplett.2019.137074

DO - 10.1016/j.cplett.2019.137074

M3 - Article

AN - SCOPUS:85077647980

VL - 740

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 137074

ER -

ID: 50730286