High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride

Five bulk properties of liquid hydrogen fluoride were obtained by a molecular dynamics simulation at five temperatures between 203 and 273 K. The rigid-body interaction potential was designed with emphasis on the electrostatic contribution. The potential was expanded in spherical tensor multipole moments, and its corresponding Ewald summations, containing all possible interaction up to L=5 (i.e., monopole–hexadecapole, dipole–octopole, quadrupole–quadrupole). The moments were generated by a quantum chemical topological analysis of the electron density of the geometry-optimized monomer at the MP2/aug-cc-pVTZ level. Only two parameters in the Lennard-Jones part of the potential were adjusted to the experimental density and radial distribution functions. Agreement with experiment is excellent for the total energy and the density, and reasonable (with even overall performance) for the diffusion coefficient, the isobaric heat capacity and the thermal expansion coefficient. Chains of hydrogen-bonded HF monomers...

[1]  W. L. Jorgensen,et al.  An improved intermolecular potential function for simulations of liquid hydrogen fluoride , 1984 .

[2]  R. Wheatley,et al.  Flexible multipole models for hydrogen fluoride , 2000 .

[3]  W. Klemperer,et al.  The molecular beam spectrum and the structure of the hydrogen fluoride dimer , 1984 .

[4]  R. Bader.  Atoms in molecules : a quantum theory , 1990 .

[5]  Yosslen Aray,et al.  Numerical Determination of the Topological Properties of the Electronic Charge Density in Molecules and Solids Using Density Functional Theory , 1997 .

[6]  P. Popelier,et al.  The elusive atomic rationale for DNA base pair stability. , 2002, Journal of the American Chemical Society.

[7]  Distributed polarizabilities using the topological theory of atoms in molecules , 1994 .

[8]  R. Valle,et al.  Towards an effective potential for the monomer, dimer, hexamer, solid, and liquid forms of hydrogen fluoride , 1999, cond-mat/9903051.

[9]  Ronald J. Gillespie,et al.  Chemical Bonding and Molecular Geometry: From Lewis to Electron Densities , 1972 .

[10]  L. Rincón,et al.  Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters , 2001 .

[11]  P. Popelier,et al.  The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential , 2002 .

[12]  Satoshi Nakayama,et al.  Wet Etching of Doped and Nondoped Silicon Oxide Films Using Buffered Hydrogen Fluoride Solution , 1995 .

[13]  Laurent Joubert,et al.  Convergence of the electrostatic interaction based on topological atoms , 2001 .

[14]  Patrick W. Fowler,et al.  A model for the geometries of Van der Waals complexes , 1985 .

[15]  Kenneth B. Wiberg,et al.  Comparison of atomic charges derived via different procedures , 1993, J. Comput. Chem..

[16]  Sarah L. Price,et al.  SOME NEW IDEAS IN THE THEORY OF INTERMOLECULAR FORCES - ANISOTROPIC ATOM ATOM POTENTIALS , 1988 .

[17]  P. Jedlovszky,et al.  Computer simulations of liquid HF by a newly developed polarizable potential model , 1997 .

[18]  Michael W. Mahoney,et al.  A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions , 2000 .

[19]  B. A. Hess,et al.  Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions , 1994 .

[20]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[21]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[22]  P Coppens,et al.  Chemical applications of X-ray charge-density analysis. , 2001, Chemical reviews.

[23]  M. Parrinello,et al.  Ab initio molecular dynamics simulation of liquid hydrogen fluoride , 1997 .

[24]  György G. Ferenczy,et al.  Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons , 1993 .

[25]  W Smith,et al.  DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. , 1996, Journal of molecular graphics.

[26]  Olga Kennard,et al.  Crystallographic evidence for the existence of CH.cntdot..cntdot..cntdot.O, CH.cntdot..cntdot..cntdot.N and CH.cntdot..cntdot..cntdot.Cl hydrogen bonds , 1982 .

[27]  Paul L. A. Popelier,et al.  Atoms in Molecules: An Introduction , 2000 .

[28]  R. Cole.  Dielectric constant and association in liquid HF , 1973 .

[29]  R. Vallauri,et al.  Computer simulation study of liquid HF with a new effective pair potential model , 1997 .