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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Development of an efficient geometry optimization method for water clusters.

Hiroshi Takeuchi¹

¹Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan. takehi@sci.hokudai.ac.jp

Journal of Chemical Information and Modeling

|November 4, 2008

Summary

A new geometry optimization method was developed for water clusters. This method identified new global minimum energy structures for TIP3P and TIP4P water clusters up to 30 molecules.

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Area of Science:

Computational Chemistry
Materials Science
Physical Chemistry

Background:

Water clusters are fundamental to understanding water's properties.
Accurate determination of global minimum energy structures is crucial for theoretical studies.
Existing methods may face challenges with larger cluster sizes.

Purpose of the Study:

To develop and apply a novel geometry optimization method for water clusters (H2O)n.
To investigate the global minimum structures of TIP3P and TIP4P water clusters.
To compare newly found structures with existing literature data.

Main Methods:

Development of a new geometry optimization algorithm.
Application of the method to TIP3P and TIP4P water clusters (n <= 30).
Comparison of obtained structures with known global minima.

Main Results:

The method successfully identified new global minima for TIP3P clusters (n=24, 26-30).
New global minima were found for TIP4P clusters (n=25, 28-30).
The method did not reproduce the literature global minimum for the n=24 TIP4P cluster.

Conclusions:

The developed geometry optimization method is effective for exploring water cluster structures.
The study provides novel global minimum structures for several TIP3P and TIP4P water clusters.
Further refinement may be needed for specific cluster sizes or potentials.