Structure and Energetics of Li+鈥?BF4鈥?/sup>)n, Li+鈥?FSI鈥?/sup>)n, and Li+鈥?TFSI鈥?/sup>)n
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- 作者：Charles W. Bauschlicher ; Jr. ; Justin B. Haskins ; Eric W. Bucholz ; John W. Lawson ; Oleg Borodin
- 刊名：Journal of Physical Chemistry B
- 出版年：2014
- 出版时间：September 11, 2014
- 年：2014
- 卷：118
- 期：36
- 页码：10785-10794
- 全文大小：316K
- ISSN：1520-5207
文摘
The Li+鈥揃F4鈥?/sup> and BF4鈥?/sup>鈥揃F4鈥?/sup> interactions are studied using second order perturbation theory (MP2) and coupled cluster singles and doubles approach, including the effect of connected triples, CCSD(T). The MP2 and CCSD(T) results are in excellent agreement. Using only the MP2 approach, the interactions of Li+ with bis(trifluoromethane)sulfonimide anion (TFSI) and Li+ with bis(fluorosulfonyl)imide anion (FSI) are studied. The results of these high level calculations are compared with density functional theory (DFT) calculations for a variety of functionals and with the APPLE&P force field. The B3LYP approach well reproduces the accurate calculations using both a small and large basis set. The M06 and M06L functionals in the larger basis set are in good agreement with the high level calculations. While the APPLE&P force field does not outperform the best functionals, the APPLE&P results agree better with the accurate results than do some of the functionals tested.