Study of an F center in molten KCl

It is shown that a discretized version of Feynman’s path integral provides a convenient tool for the numerical investigation of the properties of an electron solvated in molten KCl. The binding energy, the magnetic susceptibility, and the pair correlation functions are calculated. The local structure around the solute electron appears to be different from that of an F center in the solid. The Feynman path of the electron dissolved in molten KCl is highly localized thus justifying the F center model. The effect of varying the e−‐K+ pseudopotential is also reported.

[1]  P. Wolynes,et al.  Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations , 1981 .

[2]  W. B. Fowler,et al.  Physics of color centers , 1968 .

[3]  M. P. Tosi,et al.  Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: The Huggins-Mayer and Pauling forms , 1964 .

[4]  J. A. Barker A quantum‐statistical Monte Carlo method; path integrals with boundary conditions , 1979 .

[5]  K. Pitzer Solubility and the Nature of Bonding in Fused Alkali Halide-Metal Systems , 1962 .

[6]  M. Kalos Monte Carlo Methods in Quantum Problems , 1984 .

[7]  M. Parrinello,et al.  Crystal structure and pair potentials: A molecular-dynamics study , 1980 .

[8]  Harry F. Jordan,et al.  PATH INTEGRAL CALCULATION OF THE TWOPARTICLE SLATER SUM FOR HE4 , 1965 .

[9]  Jr Robert W. Shaw Optimum Form of a Modified Heine-Abarenkov Model Potential for the Theory of Simple Metals , 1968 .

[10]  L. Fosdick Numerical Estimation of the Partition Function in Quantum Statistics , 1962 .

[11]  H. F. Jordan,et al.  Three Particle Effects in the Pair Distribution Function for Helium-4 Gas , 1968 .

[12]  Aneesur Rahman,et al.  Microcanonical Ensemble Formulation of Lattice Gauge Theory , 1982 .

[13]  J. Roncin,et al.  Long range couplings of CḢ2S–SCH3 radicals trapped in dimethyldisulfide single crystals , 1982 .

[14]  Peter G. Wolynes,et al.  Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids , 1981 .

[15]  M. Blander Molten salt chemistry , 1964 .