Theoretical study of some lower-lying water hexamer clusters

Kozmutza, C.; Kryachko, Eugene S.; Tfirst, E.

doi:10.1016/s0166-1280(99)00455-8

Cited by 14 publications

(23 citation statements)

References 61 publications

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“…There are many competing isomers for water hexamer, including prism, cage, book, ring and boat isomers [14][15][16][17][18][19][28][29][30][31]. The energy differences between these isomers are very small, all within 2.0 kcal/mol (see also online Supplementary Materials).…”

Section: Structures Of Water Clusters (H 2 O) N N = 2-30mentioning

confidence: 99%

“…Small water clusters (H 2 O) n , n = 2-10, have been studied extensively by theoretical calculations and experimental measurements [26][27][28][29][30][31]. It has been well established that the most stable structure of a water dimer has a Cs symmetry and with only one single hydrogen bond [1,6].…”

Section: Introductionmentioning

confidence: 99%

“…The structure of water hexamer is more complex representing a transition from two-dimensional (2D) to three-dimensional (3D) geometries. There are a larger number of energetically competing isomers for hexamer, including ring, book, bag, prism, cage, and boat structures [14][15][16][17][18][28][29][30][31]. For water cluster (H 2 O) n , n = 7-10, the structures are either an octamer ((H 2 O) 8 ) or derivatives of the water octamer [4][5][6][7][8]27].…”

Section: Introductionmentioning

confidence: 99%

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Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

Liu

Wang

et al. 2011

Chemical Physics Letters

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Section: Structures Of Water Clusters (H 2 O) N N = 2-30mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

Liu

Wang

et al. 2011

Chemical Physics Letters

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“…Several energetic terms and the derived (−V/T) quantities have been studied for some hexamer water clusters using various basis sets by the above described partitioning scheme [10,11]. The results have shown that the partitioned kinetic energy terms derived for the contributing monomers have significant differences for a water molecule with proton donor or proton acceptor nature in the water hexamers.…”

Section: The Partitioned Energetic Quantities and Their Derivativesmentioning

confidence: 99%

“…First, not only the benzene molecule may "bring" surprise to the scientific community even nowadays [28], but this holds also for OH residues situated on several organic compounds as well [29]. Second, it is also an interesting finding, that the phenol molecule is able to establish various and remarkable hydrogen bondings [11]. Beside the phenol molecule many phenolic compounds are known from nature, some of them and their properties are really exiting.…”

Section: Phenol + Ca 2+ and Mg 2+mentioning

confidence: 99%

Study of the effect of metal ions on hydroxyl–containing molecules

Kozmutza¹,

Bartha²,

Udvardi³

et al. 2007

Int J of Quantum Chemistry

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In the framework of the independent particle model the one-electron properties of the system can be written as the sum of contributions from the individual orbitals. Certain one-electron energetic quantities could also be attributed to the given orbitals using a convenient partition scheme, such as the method of separated molecular orbitals (SMOs). The one-electron properties can be derived from localized molecular orbitals (LMOs), too. The aim of this work is to shed light on possible interrelationships between certain SMO and LMO properties of an 'attacked' molecular systems and its activity ability. The calculations performed and presented here on the Mg 2+ + H 2 O system in the SMO framework lead to reliable results in comparative studies. Various configurations and basis sets were considered. We investigated the interaction ability between the Mg 2+ and Ca 2+ ions and the water molecule in terms of first order LMO electric moments. Some calculations in localized representation on the interaction of the phenolic hydroxyl group and of the Mg 2+ and the Ca 2+ ion have also been carried out. (2J ij − K ij ) : the Coulomb + exchange interaction on monomer X = A or B, (10) 2 i∈O A j∈O B (2J ij − K ij ) : the Coulomb + exchange interaction between A and B. (11)

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Theoretical investigation of weakly interacting molecular systems using the virial theorem

Kozmutza

Tfirst

2005

Int J of Quantum Chemistry

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ABSTRACT:In this work we examine some H-bonded systems using the method of separated molecular orbitals (SMOs) at the Hartree-Fock level. Several geometryoptimized configurations of the water hexamer were chosen for the study. The energetic components for the monomers in the whole structures and also in the contributing subunits of the supersystems were calculated. Five different basis sets were applied and the fulfillment of the virial theorem was assessed. A two-parameter geometry dependence of these energetic components in a model water dimer was also investigated.

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Theoretical study of some lower-lying water hexamer clusters

Cited by 14 publications

References 61 publications

Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

Study of the effect of metal ions on hydroxyl–containing molecules

Theoretical investigation of weakly interacting molecular systems using the virial theorem

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