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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds
Type
JournalPaper
Keywords
Ab initio . Potential energy curve . Dihydrogen bonding . Rovibrational
Year
2015
Journal Journal of Molecular Modeling
DOI
Researchers Mohammad Solimannejad ، Hamidreza Jouypazadeh ، Hossein Farrokhpour

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-ccpVDZ 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