caa a22 4500 605513112 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2662-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2662-9 Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds [Elektronische Daten] [Mohammad Solimannejad, Hamidreza Jouypazadeh, Hossein Farrokhpour] 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. Springer-Verlag Berlin Heidelberg, 2015 Ab initio nationallicence Potential energy curve nationallicence Dihydrogen bonding nationallicence Rovibrational nationallicence Solimannejad Mohammad Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut Jouypazadeh Hamidreza Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut Farrokhpour Hossein Chemistry Department, Isfahan University of Technology, 84156-83111, Isfahan, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-6 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2662-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2662-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Solimannejad Mohammad Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut NATIONALLICENCE 700 1- Jouypazadeh Hamidreza Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut NATIONALLICENCE 700 1- Farrokhpour Hossein Chemistry Department, Isfahan University of Technology, 84156-83111, Isfahan, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-6 1610-2940 21:5<1 2015 21 894