caa a22 4500 378924826 CHVBK 20180305123614.0 cr unu---uuuuu 161128e20040601xx s 000 0 eng 10.1524/zpch.218.6.643.33457 doi (NATIONALLICENCE)gruyter-10.1524/zpch.218.6.643.33457 Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile [Elektronische Daten] [Imre Bakó, Tünde Megyes, Tamás Radnai, Gábor Pálinkás, Michael Probst, W. Ronald Fawcett] Ab initio calculations for clusters containing Li+ and up to six acetonitrile molecules have been performed by using the B3LYP, MP2(FC) and MP2(Full) methods with the 6-311+G** basis set. The three computational methods give similar results for highly symmetric structures. In the case of MP2 calculation the inclusion of core electrons does not effect the values of the intermolecular distances and binding energy in the Li+-acetonitrile complex. The average ion-ligand distance increases with increasing number of acetonitrile molecules in the cluster. It has been shown that the energy required to incorporate an additional acetonitrile molecule in the Li-acetonitrile clusters containing 5 and 6 acetonitrile molecules is almost equal to the acetonitrile-acetonitrile interaction energy in the most stable acetonitrile dimer and therefore it is very difficult to predict whether the coordination sphere of Li+ contains four, five or six acetonitrile molecules. A molecular dynamics simulation has also been performed on LiI-acetonitrile system. The coordination number of the Li+ and I− have been found to be 5.97 and 14, respectively. The first solvation shell of Li+ has an octahedral geometry; the coordination sphere of the I− ion does not show any special arrangement. © 2004 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Bakó Imre aut Megyes Tünde aut Radnai Tamás aut Pálinkás Gábor aut Probst Michael aut Fawcett W. Ronald aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 643-658 0942-9352 218:6/2004<643 2004 218 zpch https://doi.org/10.1524/zpch.218.6.643.33457 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.218.6.643.33457 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bakó Imre aut NATIONALLICENCE 700 1- Megyes Tünde aut NATIONALLICENCE 700 1- Radnai Tamás aut NATIONALLICENCE 700 1- Pálinkás Gábor aut NATIONALLICENCE 700 1- Probst Michael aut NATIONALLICENCE 700 1- Fawcett W. Ronald aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 643-658 0942-9352 218:6/2004<643 2004 218 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter