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Ortega-Moo, Cristina; Cervantes, Jorge; Méndez‐Rojas, Miguel A.; Pannell, Keith H.; Merino, Gabriel

doi:10.1016/j.cplett.2010.02.058

Cited by 6 publications

(2 citation statements)

References 30 publications

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“…The search for the global minimum and the local minima isomer structures of the clusters is done with the new GEGA program. The original version of GEGA for operating solely on atomic clusters was reported previously. , A newly developed capability of operating on clusters using molecules as an operative subunit, as opposed to atoms, is now presented. The main difference between traditional GAs and GEGA is the use of ab initio gradient and geometry optimization for each cluster participating in the search.…”

Section: Methodsmentioning

confidence: 99%

“…Specifically, every structure participating in the GA procedure is ensured to be a local minimum through geometry optimization and vibrational frequency analysis. This method, called ab initio gradient embedded genetic algorithm (GEGA), proved to be exceptionally successful in finding the global and the low-energy local minima on the PES of atomic clusters . GEGA converges in only a few dozen of GA iterations (compared to hundreds of iterations required in conventional GAs on the basis of single-point energy calculations).…”

Section: Introductionmentioning

confidence: 99%

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H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

Alexandrova

2010

J. Phys. Chem. A

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A new version of the ab initio gradient embedded genetic algorithm (GEGA) program for finding the global minima on the potential energy surface (PES) of mixed clusters formed by molecules and atoms is reported. The performance of the algorithm is demonstrated on the neutral H·(H(2)O)(n) (n = 1-4) clusters, that is, a radical H atom solvated in 1-4 water molecules. These clusters are of a fundamental interest. The solvated hydrogen atom forms during photochemical events in water, or during scavenging of solvated electrons by acids, and transiently exists in biological systems and possibly in inclusion complexes in the deep ocean and in the ice shield of earth. The processes associated with its existence are intriguingly complex, however, and have been the subject of decades-long debates. Using GEGA, we explicate the apparently extreme structural diversity in the H·(H(2)O)(n) (n = 1-4) clusters. All considered clusters have four basic structural types: type I, where the H radical is weakly coordinated to the oxygen atom of one of the water molecules; type II, where H is weakly coordinated to a H atom of one of the water molecules; type III, consisting of H(2), the OH radical, and n - 1 H(2)O molecules; and type IV, consisting of H(3)O and n - 1 H(2)O. There are myriads of isomers of all four types. The lowest energy species of types I and II are the isoenergetic global minima. H·(H(2)O)(n) clusters appear to be a challenging case for GEGA because they have many shallow minima close in energy some of which are significantly less stable than the global minimum. Additionally, the global minima themselves have high structural degeneracy, they are only weakly bound, and they are prone to dissociation. GEGA performed exceptionally well in finding both the global and the low-energy local minima that were subsequently confirmed at higher levels of theory.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

Alexandrova

2010

J. Phys. Chem. A

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Heavy periodane

et al. 2012

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The potential energy surface of the hypothetical NaMgAlSiPSCl system (heavy periodane) is exhaustively analyzed via the gradient embedded genetic algorithm (GEGA) in combination with density functional theory (DFT) computations. The electronegativity differences among the elements in both the second and third rows of the periodic table indicate that low-energy heavy periodane structures are obtained when highly electronegative and electropositive elements are bound together, but the global minimum of the heavy periodane system is completely different to its second-row analog (LiBeBCNOF).

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Structure and stability of Si6Li6: Aromaticity vs polarizability

Santos¹,

Contreras²,

Merino³

2010

Chemical Physics Letters

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What is the structure of Si3H5-?

Cited by 6 publications

References 30 publications

H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

Heavy periodane

Structure and stability of Si6Li6: Aromaticity vs polarizability

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What is the structure of Si3H5-?

Cited by 6 publications

References 30 publications

H·(H2O)n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

H·(H2O)n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

Heavy periodane

Structure and stability of Si6Li6: Aromaticity vs polarizability

Contact Info

Product

Resources

About

H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

H·(H₂O)_n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)