Normal mode calculation and IR band assignments of A-type zeolite

Kyoung Tai No, Byung Hee Seo, Mu Shik Jhon

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.

Original languageEnglish
Pages (from-to)307-319
Number of pages13
JournalTheoretica Chimica Acta
Volume75
Issue number4
DOIs
Publication statusPublished - 1989 Jul 1

Fingerprint

Potential energy functions
Zeolites
Absorption spectra
Cartesian coordinates
potential energy
absorption spectra

All Science Journal Classification (ASJC) codes

  • Chiropractics

Cite this

No, Kyoung Tai ; Seo, Byung Hee ; Jhon, Mu Shik. / Normal mode calculation and IR band assignments of A-type zeolite. In: Theoretica Chimica Acta. 1989 ; Vol. 75, No. 4. pp. 307-319.
@article{70f1abf35f4447c8ab44b0fcf66b097b,
title = "Normal mode calculation and IR band assignments of A-type zeolite",
abstract = "Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.",
author = "No, {Kyoung Tai} and Seo, {Byung Hee} and Jhon, {Mu Shik}",
year = "1989",
month = "7",
day = "1",
doi = "10.1007/BF00533196",
language = "English",
volume = "75",
pages = "307--319",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "4",

}

Normal mode calculation and IR band assignments of A-type zeolite. / No, Kyoung Tai; Seo, Byung Hee; Jhon, Mu Shik.

In: Theoretica Chimica Acta, Vol. 75, No. 4, 01.07.1989, p. 307-319.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Normal mode calculation and IR band assignments of A-type zeolite

AU - No, Kyoung Tai

AU - Seo, Byung Hee

AU - Jhon, Mu Shik

PY - 1989/7/1

Y1 - 1989/7/1

N2 - Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.

AB - Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.

UR - http://www.scopus.com/inward/record.url?scp=0011080042&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011080042&partnerID=8YFLogxK

U2 - 10.1007/BF00533196

DO - 10.1007/BF00533196

M3 - Article

VL - 75

SP - 307

EP - 319

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 4

ER -