TITLE

Ab initio study of van der Waals interaction of formamide with a nonpolar partner. Ar···H2NCOH complex

AUTHOR(S)
Kukawska-Tarnawska, Beata; Chal\asinski, Grzegorz; Szçzesniak, Mal\gorzata M.
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8213
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The potential energy surface (PES) of the ground state of the Ar–formamide van der Waals complex is calculated by using the supermolecular Moller–Plesset perturbation theory and the related perturbation formalism of intermolecular interactions. Six stationary points (five minima) are identified on the PES. The structure with the Ar atom coplanar with formamide and located between O and H atoms of the COH fragment is found to correspond to the global minimum. The best estimates of Re and De are 3.75 Å, and 217 cm-1, respectively. The structure with Ar located above the C atom proved to be another important minimum, only slightly shallower than the global one. The best estimates of related Re, and De are 3.625 Å, and 210 cm-1, respectively. Behavior of the different fragments of the formamide molecule in van der Waals interactions is discussed in the context of different components of the interaction energy, in particular the exchange repulsion term. The relationship between the lowest energy structures of the Ar–formamide complex and the local depletions of the formamide charge density is elucidated. © 1996 American Institute of Physics.
ACCESSION #
7624898

 

Related Articles

  • Generic van der Waals equation of state and theory of diffusion coefficients: Binary mixtures of simple liquids. Rah, Kyunil; Eu, Byung Chan // Journal of Chemical Physics;5/8/2002, Vol. 116 Issue 18, p7967 

    A free volume theory of diffusion coefficients is formulated for binary mixtures of simple liquids. The free volume is defined by means of the generic van der Waals equation of state for mixtures, which is developed in this work, and computed in terms of the pair correlation function obtained by...

  • Physics Update. Stein, Benjamin P. // Physics Today;Mar99, Vol. 52 Issue 3, p9 

    Focuses on the development of a theory of tackiness that can account for the highly nonlinear force. Forces primarily involved in making objects sticky; Effect of the van der Waals forces between molecules.

  • Unstable van der Waals driven line rupture in Marangoni driven thin viscous films. Warner, M. R. E.; Craster, R. V.; Matar, O. K. // Physics of Fluids;May2002, Vol. 14 Issue 5, p1642 

    An intriguing, dramatic and, at present, not fully understood instability often accompanies surfactant driven flows on thin films. This paper investigates a candidate mechanism that could create and drive this instability, van der Waals rupture, via numerical simulations coupled with analytical...

  • van der Waals forces.  // Taber's Cyclopedic Medical Dictionary (2009);2009, Issue 21, p2434 

    A reference entry for "van der Waals forces" is presented, which refers to the forces of attraction between the nuclei of atoms of compounds.

  • The spinodal for a Van der Waals fluid. Liley, P. E. // International Journal of Mechanical Engineering Education;Apr2002, Vol. 30 Issue 2, p116 

    An analytical relation is derived relating volumes on the spinodal of a Van der Waals gas.

  • Why does it stick? Kunzig, Robert // Discover;Jul99, Vol. 20 Issue 7, p27 

    Examines the physical mechanism that explains the operations of adhesives. Importance of the van der Waals force in understanding adhesives functions; Role of bubbles in the stickiness of adhesives; Relation between adhesive interface and bubble presence.

  • Vibrational predissociation of He–I2*(v)–Ne: An approximate quantal study. Villarreal, Pablo; Varade, Andrés; Delgado-Barrio, Gerardo // Journal of Chemical Physics;3/1/1989, Vol. 90 Issue 5, p2684 

    The vibrational predissociation (VP) of the He–I2(B 3Π0+u,v)–Ne complex is studied in the range of initial vibrational excitations 25≤v≤35. The rare gas atoms are restricted to move on a perpendicular plane to the I2 axis. A simple addition of pairwise Morse...

  • The van der Waals vibrations of aniline–(argon)2 in the S1 electronic state. Bieske, Evan J.; Rainbird, Mark W.; Knight, Alan E. W. // Journal of Chemical Physics;6/1/1991, Vol. 94 Issue 11, p7019 

    Vibrational structure associated with van der Waals modes of the aniline–(argon)2 complex has been observed in the region near the origin of the S1←S0 electronic transition of the complex using resonance enhanced, multiphoton ionization (REMPI) spectroscopy. The aniline–Ar2...

  • Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L. Gla¨ttli, Alice; Daura, Xavier; van Gunsteren, Wilfred F. // Journal of Chemical Physics;6/8/2002, Vol. 116 Issue 22, p9811 

    Different approaches to improve the simple point charge model for liquid water (SPC) were investigated. This led to a whole series of new water models with additional van der Waals interaction sites at the hydrogen atoms, modified partial charges and modified geometries. The properties of these...

Share

Read the Article

Courtesy of NEW JERSEY STATE LIBRARY

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

Try another library?
Sign out of this library

Other Topics