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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 110, 2012 - Issue 18
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Research Articles

Revisit of rotational motion of axial poly-atomics by molecular dynamics simulation and group theory: liquid benzene at 298, 365, 432, 498, 562 K

Pages 2269-2273 | Received 08 Feb 2012, Accepted 06 Mar 2012, Published online: 23 Apr 2012

References and Notes

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  • Rothschild , WG . 2007 . Molec. Phys. , 105 : 3165
  • Rothschild , WG . 2009 . J. Mol. Liq. , 150 : 68 [Correct page number “2217” in reference 15 of the paper to “1127”.]
  • It is computationally advantageous to keep Φ e′(t), Φ e″(t) individualized. (See Figure 1)
  • Carmeli , M . 1968 . J. Math. Phys. , 9 : 1987
  • Web site http://symmetry.otterbein.edu/gallery/index.htlm. We insert two H atoms of 0.1008 atomic mass and zero atomic charge but normal L.-J. parameters ε, σ each, one at the center of inversion, the other at a distance of a C–H bond length vertically above it and (i) identify the connector as axis a, (ii) draw a line between opposite carbon atoms, say 2 and 5 (axis e′), and (iii) between the respective midway points of, for instance, atoms 2, 3 and 5,6 (axis e″)–see Fig.4–thereby generating 12 real+2 virtual atoms with 42 coordinates
  • Cox , DR . Renewal Theory, Methuen & Co. Ltd. London, 1967
  • Refer to reference 21 of [9] in this list of references
  • MDMPOL , W . Smith and D. Fincham, CCP5 Web site of the SERC Daresbury Laboratory, U. K., 1982. For modernized, higher-performing codes, refer to programs DL_POLY 2 and 3
  • Rothschild , WG . 2007 . Molec. Phys. , 105 : 1003
  • Rothschild , WG . 2003 . J. Mol. Liq. , 103–104 : 33
  • Campbell , JH , Fisher , JF and Jonas , J . 1974 . J. Chem. Phys. , 61 : 346
  • Allen , MP and Tildesley , DJ . 1987 . Computer Simulation of Liquids , New York : Oxford University Press .
  • Rothschild , WG . 1984 . Dynamics of Molecular Liquids , 29 New York : Wiley-Interscience .

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