A first approach to a simple intermolecular potential model for the condensed phases of C60

Gamba, Z.
July 1992
Journal of Chemical Physics;7/1/1992, Vol. 97 Issue 1, p553
Academic Journal
In this paper we search for a simple model to describe the intermolecular interactions in the condensed phases of C60. Although several and very complete works have been published on its condensed phases, a simple model that could allow the study of large samples of molecules, and then, the statistical properties of this compound is still lacking. Here we propose a first approximation to the real intermolecular potential model.


Related Articles

  • Electron-induced crosslinking of aromatic self-assembled monolayers: Negative resists for... Geyer, W.; Stadler, V. // Applied Physics Letters;10/18/1999, Vol. 75 Issue 16, p2401 

    Studies the electron-induced crosslinking of aromatic self-assembled monolayers (SAM), homogenous, well ordered films of amphiphilic molecules with a typical thickness and intermolecular spacing. Creation of nanostructures by modifying SAM with ionizing particles; Electron-induced modifications...

  • Variation of dipole--dipole interaction with rotational state: Experiment and theory. van Duijn, E. J.; Nienhuis, G. // Journal of Chemical Physics;6/15/1997, Vol. 106 Issue 23, p9539 

    Performs an experimental investigation of the rotational-state dependence of intermolecular interactions for diploe-diploe system with the aid of light-induced adrift. Data presented of the relative change in collision rate upon extinction; Strategies used to excite tunable color-center lsers.

  • Novel model for calculating the intermolecular part of the infrared spectrum for molecular complexes. Åstrand, P.-O.; Karlström, G.; Engdahl, A.; Nelander, B. // Journal of Chemical Physics;3/1/1995, Vol. 102 Issue 9, p3534 

    An approach for including the intermolecular part of the zero-point vibrational energy in the calculations of intermolecular interactions is presented. The approach is applied to the water complexes of water, ammonia, dimethyl ether, formaldehyde, formamide, acetone and formic acid adopting a...

  • A generalization of the pressure equation for fluids to macromolecular systems. Weiner, J. H. // Journal of Chemical Physics;9/1/1986, Vol. 85 Issue 5, p2910 

    The pressure equation for fluids of classical spherically symmetric molecules provides a decomposition of the pressure into a kinetic part and a part due to intermolecular forces. A generalization of this equation to model macromolecular systems is developed which introduces two additional terms...

  • Ab initio group model potentials: Application to the study of intermolecular interactions. Romero, José Antonio Mejías; Sanz, Javier Fernández // Journal of Chemical Physics;7/15/1993, Vol. 99 Issue 2, p1255 

    A method for the determination of ab initio group model potentials within the Hartree–Fock framework is reported. The theoretical formulation is based on the core model potential approach and allows the replacement of a group by a polycenter model potential having a local molecular...

  • Excess electrons in polar molecular clusters. Barnett, R. N.; Landman, Uzi; Cleveland, C. L.; Kestner, N. R.; Jortner, Joshua // Journal of Chemical Physics;5/15/1988, Vol. 88 Issue 10, p6670 

    Electron attachment and localization to water and ammonia clusters, (NH3)-n and (H2O)-n (n=16–256), is studied using path-integral molecular dynamics simulations, employing an electron–molecule pseudopotential which includes Coulomb, polarization, exclusion, and exchange...

  • Representing molecular shape and interactions: A reduced intermolecular potential for copper phthalocyanine. Liu, Da-Jiang; Blumberg Selinger, Robin L.; Weeks, John D. // Journal of Chemical Physics;9/15/1996, Vol. 105 Issue 11, p4751 

    The potential energy between molecules is often represented as a sum of pairwise additive potentials for all atom pairs in both molecules. Such atomistic potentials encode much physical and chemical information, and in particular give an accurate representation of the molecular shape. However,...

  • Density pair correlation functions for molecular liquids: Approximations for polymers. Donley, James P.; Rajasekaran, J.J. // Journal of Chemical Physics;12/15/1998, Vol. 109 Issue 23, p10499 

    Examines the density correlations in molecular liquids. Use of liquid-state theory to calculate density calculations; Details on the chain structure in polyelectrolyte solutions; Derivation of approximate theory for intermolecular potentials.

  • Effects of intermolecular interaction on proton tunneling: Theoretical study on two-dimensional potential energy surfaces for 9-hydroxyphenalenone-CO[sub 2]/H[sub 2]O complexes. Hirotoshi Mon; Hiroshi Sekiya; Eisaku Miyoshi; Koichi Mogi; Yoshiko Sakai // Journal of Chemical Physics;8/22/2003, Vol. 119 Issue 8, p4159 

    The effects of binding of CO[sub 2] or H[sub 2]O with 9-hydroxyphenalenone (9HPO) on proton tunneling in the S[sub 0] state have been theoretically investigated. High-level ab initio calculations predict that CO[sub 2] is van der Waals-bonded to the C==O...OH moiety of 9HPO in the most stable...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics