Water-adsorption on zeolites - ab-initio interpretation of IR data

A.G. Pelmenschikov; R.A. Santen, van

doi:10.1021/j100143a025

Water-adsorption on zeolites - ab-initio interpretation of IR data

A.G. Pelmenschikov
, R.A. Santen, van

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

128 Citations (Scopus)

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Abstract

Ab-initio 6-31G* OH frequency calculations show the water molecule complex with the bridging OH group of zeolites to be hydrogen-bonded. The experimental 3390- and 3695-cm-1 frequencies of the complex are interpreted to belong to the water OH group interacting with the surface by two hydrogen bonds and to the other slightly perturbed water OH group, respectively. The broad approximately 2900-, approximately 2450-, and approximately 1700-cm-1 bands are explained on the basis of a theory of OH band profiles of hydrogen-bonded complexes to be the so-called (A, B, C) trio, caused by resonant interactions between the nu(OH) +/- nu(OH...O) combination modes and the delta(OH) and gamma(OH) overtones of the perturbed bridging OH group

Original language	English
Pages (from-to)	10678-10680
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	97
Issue number	41
DOIs	https://doi.org/10.1021/j100143a025
Publication status	Published - 1993

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title = "Water-adsorption on zeolites - ab-initio interpretation of IR data",

abstract = "Ab-initio 6-31G* OH frequency calculations show the water molecule complex with the bridging OH group of zeolites to be hydrogen-bonded. The experimental 3390- and 3695-cm-1 frequencies of the complex are interpreted to belong to the water OH group interacting with the surface by two hydrogen bonds and to the other slightly perturbed water OH group, respectively. The broad approximately 2900-, approximately 2450-, and approximately 1700-cm-1 bands are explained on the basis of a theory of OH band profiles of hydrogen-bonded complexes to be the so-called (A, B, C) trio, caused by resonant interactions between the nu(OH) +/- nu(OH...O) combination modes and the delta(OH) and gamma(OH) overtones of the perturbed bridging OH group",

author = "A.G. Pelmenschikov and \{Santen, van\}, R.A.",

year = "1993",

doi = "10.1021/j100143a025",

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journal = "Journal of Physical Chemistry",

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T1 - Water-adsorption on zeolites - ab-initio interpretation of IR data

AU - Pelmenschikov, A.G.

AU - Santen, van, R.A.

PY - 1993

Y1 - 1993

N2 - Ab-initio 6-31G* OH frequency calculations show the water molecule complex with the bridging OH group of zeolites to be hydrogen-bonded. The experimental 3390- and 3695-cm-1 frequencies of the complex are interpreted to belong to the water OH group interacting with the surface by two hydrogen bonds and to the other slightly perturbed water OH group, respectively. The broad approximately 2900-, approximately 2450-, and approximately 1700-cm-1 bands are explained on the basis of a theory of OH band profiles of hydrogen-bonded complexes to be the so-called (A, B, C) trio, caused by resonant interactions between the nu(OH) +/- nu(OH...O) combination modes and the delta(OH) and gamma(OH) overtones of the perturbed bridging OH group

AB - Ab-initio 6-31G* OH frequency calculations show the water molecule complex with the bridging OH group of zeolites to be hydrogen-bonded. The experimental 3390- and 3695-cm-1 frequencies of the complex are interpreted to belong to the water OH group interacting with the surface by two hydrogen bonds and to the other slightly perturbed water OH group, respectively. The broad approximately 2900-, approximately 2450-, and approximately 1700-cm-1 bands are explained on the basis of a theory of OH band profiles of hydrogen-bonded complexes to be the so-called (A, B, C) trio, caused by resonant interactions between the nu(OH) +/- nu(OH...O) combination modes and the delta(OH) and gamma(OH) overtones of the perturbed bridging OH group

U2 - 10.1021/j100143a025

DO - 10.1021/j100143a025

M3 - Article

SN - 0022-3654

VL - 97

SP - 10678

EP - 10680

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 41

ER -

Water-adsorption on zeolites - ab-initio interpretation of IR data

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