Lithium free-energy profile

Fig. 2.6. Free-energy profile (B3LYP/6-31 + G with ZPE correction) for intermediates and transition structures for Wadsworth-Emmons reactions between the lithium enolate of trimethyl phosphonoacetate anion and formaldehyde in the gas phase and in tetrahydrofuran or ethanol. Adapted from J. Org. Chem., 63, 1280 (1998), by permission of the American Chemical Society.

Fig. 7.24 The free-energy profile for the lithium cation desolvation from EC DMC(3 7)A iPFg at 1 M electrolyte at 298 K calculated using the Li probability profile from equilibrium MD simulations and the integration of the constrained force method. Z = 0 at the position of hydrogen atoms of graphite...

Fig. 7.25 The lithium cation desolvation free-energy profile for EC/LiPFe and EC DMC(3 7)/LiPF6 1 M electrolytes next to graphite at 298 K...

It is well known that the energy profiles of Compton scattered X-rays in solids provide a lot of important information about the electronic structures [1], The application of the Compton scattering method to high pressure has attracted a lot of attention since the extremely intense X-rays was obtained from a synchrotron radiation (SR) source. Lithium with three electrons per atom (one conduction electron and two core electrons) is the most elementary metal available for both theoretical and experimental studies. Until now there have been a lot of works not only at ambient pressure but also at high pressure because its electronic state is approximated by free electron model (FEM) [2, 3]. In the present work we report the result of the measurement of the Compton profile of Li at high pressure and pressure dependence of the Fermi momentum by using SR. 

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