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Updated: Apr 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds
Mohammad Solimannejad1, Hamidreza Jouypazadeh, Hossein Farrokhpour
1Department of Chemistry, Faculty of Sciences, Arak University, Arak, 38156-8-8349, Iran, m-solimannejad@araku.ac.ir.
Abstract:
In the present investigation, we performed a thorough study of potential energy curves, rovibrational spectra, and spectroscopic constants for complexes pairing via dihydrogen bonds. In particular, we dealt with LiH···HX (X = F, CN, CCH, CCF, CCCl) complexes by employing accurate electronic energy calculations at the MP2/aug-cc-pVDZ level of theory. Following this, the Numerov method was applied to solve the nuclear Schrödinger equation, thus obtaining spectroscopic constants and rovibrational spectra. Good linear correlation between the magnitudes of the interaction energies for interaction of HX with LiH, and the most positive electrostatic potentials of hydrogen in HX, was established.
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