caa a22 4500 463239873 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s10947-007-0091-z doi (NATIONALLICENCE)springer-10.1007/s10947-007-0091-z Internal dynamics of the LaI3 molecule. II. Thermal average structure of the molecule and mean square vibration amplitudes [Elektronische Daten] [N. Giricheva, G. Girichev, S. Smorodin] The structural parameters of the effective r g configuration of the LaI3 molecule were calculated using the DFT/B3LYP method. The difference between the calculated values of r e (La-I) and r g (La-I) is mostly due to the anharmonicity of the ν1 and ν2 vibrations and does not exceed the error in determining the distance r g (La-I) in the electron diffraction experiment. Inclusion of the anharmonicity of the ν2 and ν4 deformation vibrations in calculations leads to decreased amplitudes l(I I) and shrinking effect δ(I I) compared to the respective values obtained in the harmonic approximation. The LaI3 molecule proved to be more rigid than predicted by B3LYP calculations. Springer Science+Business Media, Inc., 2007 gas-phase electron diffraction nationallicence quantum chemistry nationallicence molecular structure nationallicence vibration frequencies nationallicence potential function nationallicence anharmonicity nationallicence lanthanum triiodide nationallicence Giricheva N. Ivanovo State University, Ivanovo aut Girichev G. Ivanovo State Chemical and Engineering University, Ivanovo aut Smorodin S. Ivanovo State Chemical and Engineering University, Ivanovo aut Journal of Structural Chemistry Springer US 48/4(2007-07-01), 593-599 0022-4766 48:4<593 2007 48 10947 https://doi.org/10.1007/s10947-007-0091-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0091-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Giricheva N. Ivanovo State University, Ivanovo aut NATIONALLICENCE 700 1- Girichev G. Ivanovo State Chemical and Engineering University, Ivanovo aut NATIONALLICENCE 700 1- Smorodin S. Ivanovo State Chemical and Engineering University, Ivanovo aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/4(2007-07-01), 593-599 0022-4766 48:4<593 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer