Calculation of heterodimers formed by the HF molecule and an electridelike molecule Li_{4}C_{4}H_{2}N_{2}
Abstract
Four stable hydrogen and lithiumbonded heterodimers containing the HF molecule and an electridelike Li_{4}C_{4}H_{2}N_{2} molecule were predicted by ab initio calculations. Equilibrium geometries, binding energies, and dipole moments were determined. The interactioninduced 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 Hsbnd F stretching band upon formation of these systems.
 Publication:

Chemical Physics Letters
 Pub Date:
 February 2020
 DOI:
 10.1016/j.cplett.2019.137074
 Bibcode:
 2020CPL...74037074B
 Keywords:

 Electride molecules;
 Hydrogen and lithiumbonded complexes;
 Variational anharmonic calculation of spectral parameters