DFT study on Raman frequencies of molten lead (II) chloride

References

• Mukaiyama T, Takizuka T, Mizumoto M, et al. Review of research and development of accelerator-driven system in Japan for transmutation of long-lived nuclides. Prog Nucl Energy. 2001;38:107–134.
   Web of Science ®Google Scholar
• Slessarev I, Bokov P. On potential of thermo-nuclear fusion as a candidate for external neutron source in hybrid systems (applied to the “WISE” concept). Ann Nucl Energy. 2003;30(16):1691–1698.
   Web of Science ®Google Scholar
• Aboujalil A, Deloume J, Chassagneux F, et al. Molten salt synthesis of the lead titanate PbTiO3, investigation of the reactivity of various titanium and lead salts with molten alkali-metal nitrites. J Mater Chem. 1998;8:1601–1606.
   Web of Science ®Google Scholar
• Morachevskii AG. Fiziko-khimiya retsiklinga svintsa [Physical chemistry of lead recycling]. St. Petersburg: Politekhn. Univ; 2009. Russian.
   Google Scholar
• Iwadate Y, Seki Y, Fukushima K, et al. Local structure of lead halide melts analysed by pulsed neutron diffraction. J Phys Chem Solids. 2005;66:433–438.
   Web of Science ®Google Scholar
• Dracopoulos V, Kastrissios D, Papatheodorou GN. Raman spectra and structure of PbCl2–aCl (A = K, Cs) melts. Polyhedron. 2005;24(5):619–625.
   Web of Science ®Google Scholar
• Oyamada R. Raman spectra of the fused PbCl2-KCl system. J Phys Soc Jpn. 1974;36:903–905.
   Google Scholar
• Perkins G, Escue RB, Lamb JF, et al. Self-diffusion in molten PbCl2. J Phys Chem. 1960;64(11):1792.
   Google Scholar
• Angell CA, Tomlins JW. Self-diffusion in molten lead and thallous chlorides. Trans Faraday Soc. 1965;61:2312–2320.
   Google Scholar
• Harrap BS, Heymann E. The constitution of ionic liquids. Part 1.—the electric conductivity and viscosity of the molten salt systems, AgCl + AgBr, PbCl2+ PbBr2, AgCl + PbCl2, AgCl + KCl, AgBr + KBr. Trans Faraday Soc. 1955;51:259–267.
   Google Scholar
• Ohno H, Yoroki M, Furukawa K, et al. Structural analysis of some molten materials by X-ray diffraction. Part 5.—liCl, PbCl2 and their mixtures. J Chem Soc Faraday Trans. 1978;74:1861–1870.
   Google Scholar
• Ablanov M, Matsuura H, Takagi R. Extended X-ray absorption fine structure spectroscopic study of PbCl2 molten salt. Electrochemistry. 1999;67(8):839–842.
   Web of Science ®Google Scholar
• Zakir’yanova ID, Arkhipov PA. Raman spectra and conductivity of PbO–PbCl2–CsCl melts. Russ Metall (Metally). 2017;2017(2):86–90.
   Google Scholar
• Tsirelson VG, Khimiya K. Molekuly, molekulyarnye sistemy i tverdye tela [Quantum chemistry. Molecules, molecular systems, and solids]. Moscow: BINOM; 2014. Russian.
   Google Scholar
• Sieffert N, Bühl M, Gaigeot M-P, et al. Liquid methanol from DFT and DFT/MM molecular dynamics simulations. J Chem Theory Comput. 2013;9(1):106–118.
   PubMed Web of Science ®Google Scholar
• Alsayoud AQ, Rao MW, Edwards AN, et al. Structure of ZnCl2 Melt. Part I: Raman spectroscopy analysis driven by Ab initio methods. J Phys Chem B. 2016;120:4174–4181.
   PubMedGoogle Scholar
• Lin I, Seitsonen AP, Tavernelli I, et al. Structure and dynamics of liquid water from ab initio molecular dynamics—comparison of BLYP, PBE, and revPBE density functionals with and without van der Waals corrections. J Chem Theory Comput. 2012;8:3902–3910.
   PubMed Web of Science ®Google Scholar
• Wan Q, Spanu L, Galli GA, et al. Raman spectra of liquid water from ab initio molecular dynamics: vibrational signatures of charge fluctuations in the hydrogen bond network. J Chem Theory Comput. 2013;9:4124–4130.
   PubMed Web of Science ®Google Scholar
• Rowley CN, Roux B. The solvation structure of Na+ and K+ in liquid water determined from high level ab initio molecular dynamics simulations. J Chem Theory Comput. 2012;8:3526–3535.
   PubMed Web of Science ®Google Scholar
• Zhang C, Donadio D, Gygi F, et al. First principles simulations of the infrared spectrum of liquid water using hybrid density functionals. J Chem Theory Comput. 2011;7:1443–1449.
   PubMed Web of Science ®Google Scholar
• Ucar S, Cikit S, Akdeniz Z. A simulation study and theoretical Raman spectra of cryolitic melts. J Optoelectron Adv M. 2009;11(10):1384–1387.
   Web of Science ®Google Scholar
• Cikit S, Akdeniz Z, Madden PA. Structure and Raman spectra in cryolitic melts: simulations with an ab initio interaction potential. J Phys Chem B. 2014;118:1064−1070.
   PubMed Web of Science ®Google Scholar
• Heaton RJ, Brookes R, Madden PA, et al. Description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2. J Phys Chem B. 2006;110:11454–11460.
   PubMed Web of Science ®Google Scholar
• Ziman MJ. Models of disorder: the theoretical physics of homogeneously disordered systems. Cambridge: Cambridge University Press; 1979.
   Google Scholar
• Gaussian 09, Revision A02, Frisch MJ, et al. Wallingford (CT): Gaussian Inc; 2009.
   Google Scholar
• Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. PhysRev Lett. 1997;78:1396.
   Google Scholar
• Metz B, Stoll H, Dolg M. Small-core multiconfiguration-dirac–hartree–fock-adjusted pseudopotentials for post-d main group elements: application to PbH and PbO. J Chem Phys. 2000;113:2563–2569.
   Web of Science ®Google Scholar
• Neto AC, Muniz EP, Centoducatte R, et al. Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms. J Mol Struct (Theochem). 2005;718:219–224.
   Web of Science ®Google Scholar
• Maroni VA, Cunningham PT. Laser-Raman spectra of gaseous BiBr3 and PbCl2. Appl Spectrosc. 1973;27:428–430.
   Web of Science ®Google Scholar
• Hargittai I, Tremmel J, Vajda E, et al. Two independent gas electron diffraction investigations of the structure of plumbous chloride. J Mol Struct. 1977;42:147–151.
   Web of Science ®Google Scholar
• Kalampounias AG. Dilution effect on the vibrational frequency and vibrational relaxation of PbCl2–kCl ionic liquids. J Mol Liq. 2015;202:68–74.
   Web of Science ®Google Scholar
• Kalampounias AG. Correlating changes in structure and dynamical properties in LnX3 (Ln = Y, Ho, Dy, Gd, Nd, La and X = Cl, Br) ionic melts. Chem Pap. 2017;71:1529–1539.
   Web of Science ®Google Scholar
• Bengtsson L, Holmberg B. Cationic lead(II) halide complexes in molten alkali-metal nitrate. Part 3.—the structure of Pb2X3+ and the solvated PbII ion, determined by liquid X-ray scattering and raman spectroscopy. J Chem Soc Faraday Trans. 1989;85:2917–2930.
   Google Scholar