TITLE

Geometry optimization of atomic microclusters using inverse-power distance coordinates

AUTHOR(S)
Baker, Jon; Pulay, Peter
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11100
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Using redundant inverse-power distance coordinates we present a series of optimizations on randomly generated argon clusters containing 12, 24, and 48 argon atoms. Our results clearly show that inverse distance coordinates perform significantly better for optimizing the geometries of atomic clusters than either Cartesian or natural/delocalized internal coordinates. The potential utility of these coordinates for global optimization is discussed.
ACCESSION #
9815248

 

Related Articles

  • Regularity in chaotic reaction paths. I. Ar[sub 6]. Komatsuzaki, Tamiki; Stephen Berry, R. // Journal of Chemical Physics;5/8/1999, Vol. 110 Issue 18, p9160 

    Scrutinizes the saddle crossings of a simple cluster of six atoms in an argon compound. Possibility to choose a coordinate system in which the transmission coefficient for the classical reaction path is unity at all energies; Degree of freedom associated with the reaction coordinate; Results of...

  • Structure, dynamics, and thermodynamics of benzene-Ar[sub n] clusters... Dullweber, Andreas; Hodges, Matt P. // Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1530 

    Studies benzene-argon clusters using a combination of molecular dynamics, Monte Carlo and geometry optimization techniques. Difficulties arising in the accurate simulation of heterogeneous clusters; Problems of ergodicity and nonadditive contributions to energy; Sensitivity of minima,...

  • Towards an analytical three-body potential of Ar2Cl-. Burcl, R.; Cybulski, S. M.; Szczesniak, M. M.; Chal\asinski, G. // Journal of Chemical Physics;7/1/1995, Vol. 103 Issue 1, p299 

    The nonadditive interactions in the Ar2Cl- cluster are studied using the supermolecular Mo\ller–Plesset perturbation theory in conjunction with the perturbation theory of intermolecular forces. The three-body effect is rigorously dissected into fundamental nonadditive components; the...

  • A stochastic study of microsolvation. I. Structures of CO in small argon clusters. Paesani, F.; Gianturco, F. A.; Lewerenz, M.; Toennies, J.P. // Journal of Chemical Physics;10/15/1999, Vol. 111 Issue 15, p6897 

    Focuses on diffusion Monte Carlo (DMC) calculations of the intermolecular vibrational ground states of CO in small argon clusters. Intermolecular degrees of freedom of the clusters; Argon density distributions; Radial and angular density probability distributions; Calculation of optimal...

  • Response to 'Comment on 'Relaxation of collective excitations in LJ-13 cluster'' [J. Chem. Phys... Salian, Umesh A.; Behera, S. N. // Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p5297 

    Responds to the comments on the article 'Relaxation of collective excitations in LJ-13 cluster.' Questions on the local minima accessibility of the 13-atom Argon cluster; Lack of understanding of the abrupt changes in cluster behavior at E[sub c].

  • Phase diagram of argon clusters. Rytkonen, A.; Valkealahti, S. // Journal of Chemical Physics;4/8/1998, Vol. 108 Issue 14, p5826 

    Evaluates the phase diagrams of argon clusters. Presence of an icosahedral core in the clusters; Relationship between the vapor pressure versus temperature curve and the particle number of the cluster; Use of the nearest-neighbor exchange of atoms in determining the melting temperature.

  • Experiment versus molecular dynamics simulation: Spectroscopy of Ba–(Ar)n clusters. Visticot, J. P.; de Pujo, P.; Mestdagh, J. M.; Lallement, A.; Berlande, J.; Sublemontier, O.; Meynadier, P.; Cuvellier, J. // Journal of Chemical Physics;1/1/1994, Vol. 100 Issue 1, p158 

    This work presents a quantitative comparison between experiment and molecular dynamics simulations for the excitation spectra of large van der Waals clusters. The emission and excitation spectra of mixed Ba(Ar)n clusters have been obtained for average cluster sizes ranging between 300 and 4000....

  • Dynamics and energy release in benzene/Ar cluster dissociation. Bernshtein, V.; Oref, I. // Journal of Chemical Physics;1/8/2000, Vol. 112 Issue 2 

    Energy disposal distributions and cluster lifetimes of Ar-benzene clusters (ABC) were studied by quasiclassical trajectory calculations. Four intermolecular potentials, Lennard-Jones, ab initio, and two Buckingham-type potentials, were used in the calculations. The Ar atom was placed in one of...

  • A theoretical study of protonated argon clusters: Ar[sub n]H[sup +] (n=1–7). Giju, Kalathingal T.; Roszak, Szczepan; Leszczynski, Jerzy // Journal of Chemical Physics;9/8/2002, Vol. 117 Issue 10, p4803 

    Molecular geometries and vibrational frequencies of argon shellvated proton clusters obtained at the MP2(full) level of theory using 6-311++G(3df,3pd) basis set are reported. Successive dissociation energies (D[sub e]) and D[sub 0]) are calculated at the CCSD(T, full)/6-311++G (3df,3pd)//MP2...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics