Abstract
The molecular orbital calculations were performed on the species predicted by molecular dynamics (MD) simulations. Different molar ratios of molten salt system of lithium were prepared and characterized by Raman spectra and thermal analysis. Impedance spectroscopy was used to measure ionic conductivities. The MD simulation method and molecular orbital calculation were carried to compare the bond distance and vibrational frequencies with experimental data.
| Original language | English |
|---|---|
| Pages (from-to) | 9998-10009 |
| Number of pages | 12 |
| Journal | Journal of Chemical Physics |
| Volume | 114 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - Jun 8 2001 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3 . / Lee, Yi Chia; Kolafa, Jiří; Curtiss, Larry A.; Ratner, Mark A; Shriver, Duward F.
In: Journal of Chemical Physics, Vol. 114, No. 22, 08.06.2001, p. 9998-10009.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3
AU - Lee, Yi Chia
AU - Kolafa, Jiří
AU - Curtiss, Larry A.
AU - Ratner, Mark A
AU - Shriver, Duward F.
PY - 2001/6/8
Y1 - 2001/6/8
N2 - The molecular orbital calculations were performed on the species predicted by molecular dynamics (MD) simulations. Different molar ratios of molten salt system of lithium were prepared and characterized by Raman spectra and thermal analysis. Impedance spectroscopy was used to measure ionic conductivities. The MD simulation method and molecular orbital calculation were carried to compare the bond distance and vibrational frequencies with experimental data.
AB - The molecular orbital calculations were performed on the species predicted by molecular dynamics (MD) simulations. Different molar ratios of molten salt system of lithium were prepared and characterized by Raman spectra and thermal analysis. Impedance spectroscopy was used to measure ionic conductivities. The MD simulation method and molecular orbital calculation were carried to compare the bond distance and vibrational frequencies with experimental data.
UR - http://www.scopus.com/inward/record.url?scp=0035827182&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035827182&partnerID=8YFLogxK
U2 - 10.1063/1.1372328
DO - 10.1063/1.1372328
M3 - Article
VL - 114
SP - 9998
EP - 10009
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
ER -