TY - JOUR

T1 - Calculation of heterodimer 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

Y1 - 2020

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 Hsingle bondF 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 Hsingle bondF stretching band upon formation of these systems.

KW - Electride molecules

KW - Hydrogen- and lithium-bonded complexes

KW - Variational anharmonic calculation of spectral parameters

UR - https://www.sciencedirect.com/science/article/pii/S0009261419310553#!

M3 - Article

VL - 740

SP - 137074

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -