Infrared photodissociation spectroscopy of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+

Yoshiya Inokuchi; Keijiro Ohshim; Fuminori Misaizu; Nobuyuki Nishi

doi:10.1021/jp0486752

Infrared photodissociation spectroscopy of [Mg·(H₂O) _1-4]⁺ and [Mg·(H₂O) _1-4·Ar]⁺

Yoshiya Inokuchi, Keijiro Ohshim, Fuminori Misaizu, Nobuyuki Nishi

SCI - Chemistry

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

51 Citations (Scopus)

Abstract

Infrared photodissociation spectra of [Mg·(H₂O) _1-4]⁺ and [Mg·(H₂O) _1-4·Ar]⁺ are measured in the 3000-3800 cm ^-1 region. For [Mg·(H₂O)_1-4] ⁺cluster geometries are optimized and vibrational frequencies are evaluated by density functional theory calculation. We determine cluster structures of [Mg·(H₂O)_1-4]⁺ by comparison of the infrared photodissociation spectra with infrared spectra calculated for optimized structures of [Mg·(H₂O) _1-4]⁺. In the [Mg·(H₂O) _1-3]⁺ ions, all the water molecules are directly bonded to the Mg⁺ ion. The infrared photodissociation spectra of [Mg·(H₂O)₄]⁺ and [Mg·(H ₂O)·Ar]⁺ show bands due to hydrogen-bonded OH stretching vibrations in the 3000-3450 cm^-1 region. In the [Mg·(H₂O)₄]⁺ ion, three water molecules are attached to the Mg⁺ ion, forming the first solvation shell; the fourth molecule is bonded to the first solvation shell. As a result, the most stable isomer of [Mg·(H₂O)₄]⁺ has a six-membered ring composed of the Mg⁺ ion, two of the three water molecules in the first solvation shell, and a termination water molecule.

Original language	English
Pages (from-to)	5034-5040
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	108
Issue number	23
DOIs	https://doi.org/10.1021/jp0486752
Publication status	Published - 2004 Jun 10

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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title = "Infrared photodissociation spectroscopy of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+",

abstract = "Infrared photodissociation spectra of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+ are measured in the 3000-3800 cm -1 region. For [Mg·(H2O)1-4] +cluster geometries are optimized and vibrational frequencies are evaluated by density functional theory calculation. We determine cluster structures of [Mg·(H2O)1-4]+ by comparison of the infrared photodissociation spectra with infrared spectra calculated for optimized structures of [Mg·(H2O) 1-4]+. In the [Mg·(H2O) 1-3]+ ions, all the water molecules are directly bonded to the Mg+ ion. The infrared photodissociation spectra of [Mg·(H2O)4]+ and [Mg·(H 2O)·Ar]+ show bands due to hydrogen-bonded OH stretching vibrations in the 3000-3450 cm-1 region. In the [Mg·(H2O)4]+ ion, three water molecules are attached to the Mg+ ion, forming the first solvation shell; the fourth molecule is bonded to the first solvation shell. As a result, the most stable isomer of [Mg·(H2O)4]+ has a six-membered ring composed of the Mg+ ion, two of the three water molecules in the first solvation shell, and a termination water molecule.",

author = "Yoshiya Inokuchi and Keijiro Ohshim and Fuminori Misaizu and Nobuyuki Nishi",

year = "2004",

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T1 - Infrared photodissociation spectroscopy of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+

AU - Inokuchi, Yoshiya

AU - Ohshim, Keijiro

AU - Misaizu, Fuminori

AU - Nishi, Nobuyuki

PY - 2004/6/10

Y1 - 2004/6/10

N2 - Infrared photodissociation spectra of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+ are measured in the 3000-3800 cm -1 region. For [Mg·(H2O)1-4] +cluster geometries are optimized and vibrational frequencies are evaluated by density functional theory calculation. We determine cluster structures of [Mg·(H2O)1-4]+ by comparison of the infrared photodissociation spectra with infrared spectra calculated for optimized structures of [Mg·(H2O) 1-4]+. In the [Mg·(H2O) 1-3]+ ions, all the water molecules are directly bonded to the Mg+ ion. The infrared photodissociation spectra of [Mg·(H2O)4]+ and [Mg·(H 2O)·Ar]+ show bands due to hydrogen-bonded OH stretching vibrations in the 3000-3450 cm-1 region. In the [Mg·(H2O)4]+ ion, three water molecules are attached to the Mg+ ion, forming the first solvation shell; the fourth molecule is bonded to the first solvation shell. As a result, the most stable isomer of [Mg·(H2O)4]+ has a six-membered ring composed of the Mg+ ion, two of the three water molecules in the first solvation shell, and a termination water molecule.

AB - Infrared photodissociation spectra of [Mg·(H2O) 1-4]+ and [Mg·(H2O) 1-4·Ar]+ are measured in the 3000-3800 cm -1 region. For [Mg·(H2O)1-4] +cluster geometries are optimized and vibrational frequencies are evaluated by density functional theory calculation. We determine cluster structures of [Mg·(H2O)1-4]+ by comparison of the infrared photodissociation spectra with infrared spectra calculated for optimized structures of [Mg·(H2O) 1-4]+. In the [Mg·(H2O) 1-3]+ ions, all the water molecules are directly bonded to the Mg+ ion. The infrared photodissociation spectra of [Mg·(H2O)4]+ and [Mg·(H 2O)·Ar]+ show bands due to hydrogen-bonded OH stretching vibrations in the 3000-3450 cm-1 region. In the [Mg·(H2O)4]+ ion, three water molecules are attached to the Mg+ ion, forming the first solvation shell; the fourth molecule is bonded to the first solvation shell. As a result, the most stable isomer of [Mg·(H2O)4]+ has a six-membered ring composed of the Mg+ ion, two of the three water molecules in the first solvation shell, and a termination water molecule.

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