Intraframework potential energy function of zeolites. 1. (T2O4Na)n-type Na-A zeolite

Kyoung Tai No; Jung Sup Kim; Yea Young Huh; Wan Kyue Kim; Mu Shik Jhon

doi:10.1021/j100287a049

Intraframework potential energy function of zeolites. 1. (T₂O₄Na)_n-type Na-A zeolite

Kyoung Tai No, Jung Sup Kim, Yea Young Huh, Wan Kyue Kim, Mu Shik Jhon

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Abstract

The geometry of (T₂O₄Na)_n, from X-ray crystallographic study, was used to obtain the potential energy function of Na-A zeolite by the constraint method. The potential energy function parameters were refined with the values of several net atomic charges of Na atom (δ_Na). Force constant sets were calculated with these potential functions at several δ_Na values. With the force constant sets, normal-mode calculation was performed and the result was compared with the far-IR spectra of Na-A zeolite. The net atomic charges of Na(I) and Na(II) were determined as 0.612 and 0.660, respectively.

Original language	English
Pages (from-to)	740-744
Number of pages	5
Journal	Journal of physical chemistry
Volume	91
Issue number	3
DOIs	https://doi.org/10.1021/j100287a049
Publication status	Published - 1987

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Engineering(all)
Physical and Theoretical Chemistry

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title = "Intraframework potential energy function of zeolites. 1. (T2O4Na)n-type Na-A zeolite",

abstract = "The geometry of (T2O4Na)n, from X-ray crystallographic study, was used to obtain the potential energy function of Na-A zeolite by the constraint method. The potential energy function parameters were refined with the values of several net atomic charges of Na atom (δNa). Force constant sets were calculated with these potential functions at several δNa values. With the force constant sets, normal-mode calculation was performed and the result was compared with the far-IR spectra of Na-A zeolite. The net atomic charges of Na(I) and Na(II) were determined as 0.612 and 0.660, respectively.",

author = "No, {Kyoung Tai} and Kim, {Jung Sup} and Huh, {Yea Young} and Kim, {Wan Kyue} and Jhon, {Mu Shik}",

year = "1987",

doi = "10.1021/j100287a049",

language = "English",

volume = "91",

pages = "740--744",

journal = "Journal of physical chemistry",

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publisher = "American Chemical Society",

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T1 - Intraframework potential energy function of zeolites. 1. (T2O4Na)n-type Na-A zeolite

AU - No, Kyoung Tai

AU - Kim, Jung Sup

AU - Huh, Yea Young

AU - Kim, Wan Kyue

AU - Jhon, Mu Shik

PY - 1987

Y1 - 1987

N2 - The geometry of (T2O4Na)n, from X-ray crystallographic study, was used to obtain the potential energy function of Na-A zeolite by the constraint method. The potential energy function parameters were refined with the values of several net atomic charges of Na atom (δNa). Force constant sets were calculated with these potential functions at several δNa values. With the force constant sets, normal-mode calculation was performed and the result was compared with the far-IR spectra of Na-A zeolite. The net atomic charges of Na(I) and Na(II) were determined as 0.612 and 0.660, respectively.

AB - The geometry of (T2O4Na)n, from X-ray crystallographic study, was used to obtain the potential energy function of Na-A zeolite by the constraint method. The potential energy function parameters were refined with the values of several net atomic charges of Na atom (δNa). Force constant sets were calculated with these potential functions at several δNa values. With the force constant sets, normal-mode calculation was performed and the result was compared with the far-IR spectra of Na-A zeolite. The net atomic charges of Na(I) and Na(II) were determined as 0.612 and 0.660, respectively.

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Intraframework potential energy function of zeolites. 1. (T₂O₄Na)_n-type Na-A zeolite

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