Raman Spectroscopic Studies and Ab Initio Calculations on Conformational Isomerism of 1-Butyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl)amide Solvated to a Lithium Ion in Ionic Liquids: Effects of the Second Solvation Sphere of the Lithium Ion

2010 ◽  
Vol 114 (19) ◽  
pp. 6513-6521 ◽  
Author(s):  
Yasuhiro Umebayashi ◽  
Shuto Mori ◽  
Kenta Fujii ◽  
Seiji Tsuzuki ◽  
Shiro Seki ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lithium Ion ◽  
Spectroscopic Studies ◽  
Conformational Isomerism ◽  
Raman Spectroscopic

Spectroscopic Studies of a Superionic Plastic Phase Crystal: Lithium Sulfate

1988 ◽  
Vol 135 ◽  
Author(s):  
Roger Frech
Keyword(s):  
Lithium Ion ◽  
Spectroscopic Studies ◽  
Lithium Sulfate ◽  
Sulfate Ion ◽  
Raman Spectroscopic ◽  
Ion Interactions ◽  
Energy Environment ◽  
Plastic Phase ◽  
Bending Modes ◽  
Increasing Temperature

AbstractTemperature dependent Raman spectroscopic studies of single crystal lithium sulfate are summarized. Coupling between sulfate ion bending modes and the lithium ion translatory modes becomes weaker with increasing temperature until the lithium modes can no longer be observed above 250° C. The temperature interval above 450° in the monoclinic phase is marked by the onset of significant sulfate ion reorientational motion, as evidenced by the bandshape studies of the sulfate ion v1, mode and the librational modes. Bandshape analysis of the v3mode in the plastic phase strongly suggests that the symmetry of the sulfate ion potential energy environment has planar anisotropy.The lithium ion-sulfate ion interactions are modeled for correlated sulfate ion configurations as a function of lithium ion position. The results support the role of the octahedral site in lithium ion transitions contributing to the ionic conductivity.

Vibrational spectroscopic studies and ab initio calculations of 5-methyl-2-(p-fluorophenyl)benzoxazole

2007 ◽  
Vol 67 (3-4) ◽  
pp. 744-749 ◽  
Author(s):  
P.L. Anto ◽  
C. Yohannan Panicker ◽  
Hema Tresa Varghese ◽  
Daizy Philip ◽  
Ozlem Temiz-Arpaci ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Studies

Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations

2008 ◽  
Vol 112 (37) ◽  
pp. 11734-11742 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Jo-Anne Corfield ◽  
Alexey Deyko ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations

2007 ◽  
Vol 111 (35) ◽  
pp. 8717-8723 ◽  
Author(s):  
Henrik Markusson ◽  
Jean-Philippe Belières ◽  
Patrik Johansson ◽  
C. Austen Angell ◽  
Per Jacobsson
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Protic Ionic Liquids ◽  
Macroscopic Properties

Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

2020 ◽  
Vol 141 ◽  
pp. 109405 ◽  
Author(s):  
Sebastián Amaya-Roncancio ◽  
Luis Reinaudi ◽  
Susana Chauque ◽  
Fabiana Y. Oliva ◽  
Osvaldo R. Cámara ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Lithium Ion

Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

1988 ◽  
Vol 43 (2) ◽  
pp. 143-146
Author(s):  
Supot V. Hannongbua ◽  
Sirirat U. Kokpol ◽  
Suchada Kreawsrikul ◽  
Supa Polman ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Lithium Ion ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Lcao Mo

The intermolecular interaction for ammonia-lithium ion has been investigated based on the LCAO-MO-SCF method, with double zeta basis set including polarization. The potential functions were constructed firstly from 50 ammonia configuration. Then 50 additional random configurations were added to test the quality of the function. The results show that even 100 configurations are not enough to obtain convergency, but the quality of the function obtained by well-selected points of the surface is already sufficient for simulation purposes.

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