Dependence of the energy of water molecules in clusters upon hydrogen bonds: A hirshfeld study

Alisa Krishtal; Patrick Senet; Christian Van Alsenoy

doi:10.1080/15533170701854163

Dependence of the energy of water molecules in clusters upon hydrogen bonds: A hirshfeld study

Alisa Krishtal, Patrick Senet, Christian Van Alsenoy

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.

Original language	English (US)
Pages (from-to)	84-90
Number of pages	7
Journal	Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry
Volume	38
Issue number	1
DOIs	https://doi.org/10.1080/15533170701854163
State	Published - Jan 2008
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Inorganic Chemistry

Keywords

Energies
Hirshfeld
Hydrogen bonds
Water clusters

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10.1080/15533170701854163

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title = "Dependence of the energy of water molecules in clusters upon hydrogen bonds: A hirshfeld study",

abstract = "The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.",

keywords = "Energies, Hirshfeld, Hydrogen bonds, Water clusters",

author = "Alisa Krishtal and Patrick Senet and {Van Alsenoy}, Christian",

year = "2008",

month = jan,

doi = "10.1080/15533170701854163",

language = "English (US)",

volume = "38",

pages = "84--90",

journal = "Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry",

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T1 - Dependence of the energy of water molecules in clusters upon hydrogen bonds

T2 - A hirshfeld study

AU - Krishtal, Alisa

AU - Senet, Patrick

AU - Van Alsenoy, Christian

PY - 2008/1

Y1 - 2008/1

N2 - The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.

AB - The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.

KW - Energies

KW - Hirshfeld

KW - Hydrogen bonds

KW - Water clusters

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DO - 10.1080/15533170701854163

M3 - Article

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SN - 1553-3174

VL - 38

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EP - 90

JO - Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry

JF - Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry

IS - 1

ER -

Dependence of the energy of water molecules in clusters upon hydrogen bonds: A hirshfeld study

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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