Development of an Efficient Geometry Optimization Method for Water Clusters

Takeuchi, Hiroshi

doi:10.1021/ci800238w

Cited by 69 publications

(80 citation statements)

References 71 publications

(171 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Translation moves: a random displacement (a uniform random unit vector times the step size of 3 Å) is applied to a randomly chosen molecule. Cycle inversion: moves the hydrogen bonding within the cluster is represented as a network graph in which each water molecule is a node and each hydrogen bond is an edge [35]. Closed cycles of hydrogen bonds within the graph are identified; one of the cycles is inverted and the graph is then projected back onto the hydrogen bonding network of the original cluster [4].…”

Section: Methodsmentioning

confidence: 99%

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

2017

View full text Add to dashboard Cite

Abstract:The Basin Hopping search method is used to find the global minima (GM) and map the energy landscapes of thiocyanate-water clusters, (SCN − )(H 2 O) n with 3-50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures.) As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT) calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O-H···S, with low energy DFT structures having lower coordinate N and (especially) S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic ("disorder-making") thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed.

show abstract

Section: Methodsmentioning

confidence: 99%

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

2017

View full text Add to dashboard Cite

show abstract

“…The method optimizes cluster geometries with two types of geometrical perturbations and yielded the global minima of LJ clusters with 10 to 561 atoms reported previously and the new minima for 6 LJ clusters. Then the method is improved to apply it to complicated clusters, molecular homoclusters where molecular orientations are further required as optimized parameters [11,12]. The first purpose of the present study is to improve the above optimization method for application to another type of complicated clusters, atomic heteroclusters.…”

Section: Introductionmentioning

confidence: 99%

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Takeuchi

2014

Computational and Theoretical Chemistry

Self Cite

View full text Add to dashboard Cite

Global-minimum geometries of binary Lennard-Jones clusters (BLJ N where N is the number of atoms) are previously elucidated when the size ratio of the large B atom to the small A atom is 1.05 to 1.3. In the present study, BLJ clusters for larger size ratios (1.4 to 2.0) are investigated to clarify the structural features. The heuristic method combined with geometrical perturbations and atom-type conversion is developed to search for the global minima of the BLJ clusters. In the lowest-energy geometries of the BLJ clusters (N ≤ 50), A and B atoms form cores and outer shells, respectively. The existence of fairly large sized atoms induces complicated structural growth sequence patterns (including icosahedron, triangular orthobicupola, cuboctahedron, etc.). New global minima of BLJ 59 for s = 1.15, BLJ 68 for s = 1.15 and BLJ 70 for s = 1.2 are also reported.

show abstract

“…43 Takeuchi used interior, surface, orientation, and HB arrangement operators to move water molecules in his optimization algorithm. 44 Goedecker developed a minima hopping method which Kazachenko et al further modied for water cluster optimization of (H 2 O) n n # 37.…”

mentioning

confidence: 99%

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

et al. 2017

View full text Add to dashboard Cite

Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess. Generally, clusters above (H 2 O) 25 are cage-like; however, the diversity of their hydrogen bonding can be enormous and is related to the stability of the cluster. Two main challenges for understanding hydrogen bonding networks are how to determine a few low energy minima in the extremely rugged energy surface of large water clusters and how to rationalize the relative stability of different structures of a cluster based on simple chemical concepts, particularly when they are very close in energy. In the current work, an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) method has been used to find low energy structures of (H 2 O) 32 and (H 2 O) 33 as an answer to the first challenge. Previously, the MCTBP method has been applied to large water clusters with reasonable success.In this work, we have changed the Monte Carlo acceptance/rejection condition to make the calculation more efficient. After finding several structures at either the same or lower energy of previously known structures, the quantum theory of atoms in molecules (QTAIM) method has been applied to analyze the relationship between the stability and polarized charges on each water molecule in a cluster. Overall, an increase of the polarized charge on the oxygen atom was found to stabilize the energy of a water molecule in a cluster.

show abstract

Development of an Efficient Geometry Optimization Method for Water Clusters

Cited by 69 publications

References 71 publications

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Contact Info

Product

Resources

About

Development of an Efficient Geometry Optimization Method for Water Clusters

Cited by 69 publications

References 71 publications

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Understanding the structure and hydrogen bonding network of (H2O)32and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Contact Info

Product

Resources

About

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis