Pivot method for global optimization: A study of water clusters (H2O)N with 2 ≤ N ≤ 33

Pablo Nigra, Sabre Kais

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

By means of the pivot method, an optimization work on water clusters (H2O)N, with 2 ≤ N ≤ 33, is carried out using an ab initio rigid molecule model, the Matsuoka-Clementi-Yoshimine potential, and an empirical flexible molecule model, the Stillinger-Rahman potential. The results show that, under certain conditions, the pivot method algorithm is likely to yield optimized structures that are related to one another in such a manner that they form families. The structures in a family can be thought of as formed from the aggregation of single units to some specific structures. In addition, the sequences present an apparent asymptotic behavior.

Original languageEnglish
Pages (from-to)433-438
Number of pages6
JournalChemical Physics Letters
Volume305
Issue number5-6
Publication statusPublished - 28 May 1999
Externally publishedYes

Fingerprint

pivots
Global optimization
Molecules
optimization
Water
water
molecules
Agglomeration

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Pivot method for global optimization : A study of water clusters (H2O)N with 2 ≤ N ≤ 33. / Nigra, Pablo; Kais, Sabre.

In: Chemical Physics Letters, Vol. 305, No. 5-6, 28.05.1999, p. 433-438.

Research output: Contribution to journalArticle

@article{fc3243a85ddc47419453681f0c9f6fa5,
title = "Pivot method for global optimization: A study of water clusters (H2O)N with 2 ≤ N ≤ 33",
abstract = "By means of the pivot method, an optimization work on water clusters (H2O)N, with 2 ≤ N ≤ 33, is carried out using an ab initio rigid molecule model, the Matsuoka-Clementi-Yoshimine potential, and an empirical flexible molecule model, the Stillinger-Rahman potential. The results show that, under certain conditions, the pivot method algorithm is likely to yield optimized structures that are related to one another in such a manner that they form families. The structures in a family can be thought of as formed from the aggregation of single units to some specific structures. In addition, the sequences present an apparent asymptotic behavior.",
author = "Pablo Nigra and Sabre Kais",
year = "1999",
month = "5",
day = "28",
language = "English",
volume = "305",
pages = "433--438",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "5-6",

}

TY - JOUR

T1 - Pivot method for global optimization

T2 - A study of water clusters (H2O)N with 2 ≤ N ≤ 33

AU - Nigra, Pablo

AU - Kais, Sabre

PY - 1999/5/28

Y1 - 1999/5/28

N2 - By means of the pivot method, an optimization work on water clusters (H2O)N, with 2 ≤ N ≤ 33, is carried out using an ab initio rigid molecule model, the Matsuoka-Clementi-Yoshimine potential, and an empirical flexible molecule model, the Stillinger-Rahman potential. The results show that, under certain conditions, the pivot method algorithm is likely to yield optimized structures that are related to one another in such a manner that they form families. The structures in a family can be thought of as formed from the aggregation of single units to some specific structures. In addition, the sequences present an apparent asymptotic behavior.

AB - By means of the pivot method, an optimization work on water clusters (H2O)N, with 2 ≤ N ≤ 33, is carried out using an ab initio rigid molecule model, the Matsuoka-Clementi-Yoshimine potential, and an empirical flexible molecule model, the Stillinger-Rahman potential. The results show that, under certain conditions, the pivot method algorithm is likely to yield optimized structures that are related to one another in such a manner that they form families. The structures in a family can be thought of as formed from the aggregation of single units to some specific structures. In addition, the sequences present an apparent asymptotic behavior.

UR - http://www.scopus.com/inward/record.url?scp=0000564441&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000564441&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000564441

VL - 305

SP - 433

EP - 438

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -