Molecular dynamics simulation of liquid carbon disulphide with a harmonic intramolecular potential

Using a 3-centre Lennard-Jones plus Coulomb potential, we have performed a molecular dynamics simulation of liquid carbon disulphide at room temperature. The intramolecular vibrations have been included for the first time. The calculated liquid structure, the dynamical properties, the Raman spectrum, and the interaction-induced far infrared spectrum are all in good agreement with experimental measurements. Compared with other MD simulations using rigid CS2 molecules and a somewhat different intermolecular potential, the present model provides measurable improvement.

[1]  J. Samios,et al.  A molecular dynamics simulation of interaction-induced FIR absorption spectra of liquid CS2 , 1986 .

[2]  E. Whalley,et al.  Polarized and depolarized Raman spectra of liquid carbon disulfide in the pressure range 0–10 kbar. I. Vibration frequencies, C–S bond length, and Fermi resonance , 1986 .

[3]  R. Lynden-Bell,et al.  Translational molecular motion and cages in computer molecular liquids , 1986 .

[4]  J. Samios,et al.  The far infrared absorption spectrum of liquid nitrogen , 1985 .

[5]  M. Evans,et al.  A Review and Computer Simulation of the Molecular Dynamics of a Series of Specific Molecular Liquids , 1985 .

[6]  J. Samios,et al.  A molecular dynamics simulation of interaction-induced dipole correlation functions in liquid CS2 , 1984 .

[7]  H. Böhm,et al.  Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2 with new pair potentials , 1984 .

[8]  D. Tildesley,et al.  The interaction induced spectra of liquid CS2 , 1983 .

[9]  D. Tildesley,et al.  Time correlation functions for a model of liquid carbon disulphide , 1983 .

[10]  R. Clark,et al.  Advances in Infrared and Raman Spectroscopy , 1982 .

[11]  L. Woolf.  Self-diffusion in carbon disulphide under pressure , 1982 .

[12]  Othmar Steinhauser,et al.  Single particle dynamics of liquid carbon disulfide , 1981 .

[13]  D. Neumark,et al.  The quadrupole moments of carbon dioxide and carbon disulphide , 1981 .

[14]  D. J. Tildesley,et al.  An effective pair potential for liquid carbon disulphide , 1981 .

[15]  J. Dore,et al.  The molecular structure factor of liquid carbon disulphide by neutron diffraction , 1981 .

[16]  T. Cox,et al.  A comparative study of the interaction induced spectra of liquid CS2 , 1980 .

[17]  T. Cox,et al.  Properties of liquid CS2 from the allowed light scattering spectra , 1979 .

[18]  R. Amos,et al.  SCF calculations of the quadrupole moment and polarizability derivatives in the symmetric stretching mode of CS 2 , 1979 .

[19]  Martin Neumann,et al.  Structure of liquid carbon disulphide: a molecular dynamics study , 1979 .

[20]  T. Cox,et al.  The orientational correlation parameter for liquid CS2, C6H6 and C6F6 , 1979 .

[21]  Allan H. White,et al.  Rayleigh scattering depolarization ratio and molecular polarizability anisotropy for gases , 1978 .

[22]  H. Berendsen,et al.  Inclusion of reaction fields in molecular dynamics. Application to liquid water , 1978 .

[23]  D. Tildesley,et al.  Fluids of hard-core triatomic molecules. Computer simulations of polyatomic molecules. Part 4.—Monte Carlo simulations of hard-core triatomics , 1978 .

[24]  S. Sandler,et al.  X-ray diffraction study of liquid carbon disulphide , 1976 .

[25]  T. Cox,et al.  Collision induced raman spectra of liquid CS2 , 1976 .

[26]  David Beeman,et al.  Some Multistep Methods for Use in Molecular Dynamics Calculations , 1976 .

[27]  G. J. Davies,et al.  Use of generalized Langevin theory to describe far infrared absorptions in non-dipolar liquids , 1976 .

[28]  J. Leech,et al.  Raman spectra of molecular crystals. Carbon disulphide , 1973 .

[29]  G. J. Davies,et al.  Far infra-red absorptions of non-dipolar liquids. Part 2.—Temperature and dilution studies , 1973 .

[30]  H. Spiess,et al.  Spin-rotation interaction and anisotropic chemical shift in 13CS2☆ , 1971 .

[31]  A. D. Buckingham.  Solvent effects in infra-red spectroscopy , 1958, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[32]  H. G. Drickamer,et al.  Stretching Vibrations in Condensed Systems : Especially Bonds Containing Hydrogen , 1957 .