Ab initio calculation of vibrational frequencies in a glassy state of selenium

We used the density functional theory to calculate the vibrational frequencies of clusters of atoms. We obtained the bond distances and angles for which the energy of the Schršdinger equation is minimum. We found the bond distance between two Se atoms to be 232.1 pm when double zeta wave function wa...

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Main Authors:	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava
Format:	Article
Language:	English
Published:	Universiti Kebangsaan Malaysia 2010
Online Access:	http://journalarticle.ukm.my/7332/ http://journalarticle.ukm.my/7332/ http://journalarticle.ukm.my/7332/1/01_Md_Yeaminhossain.pdf

id	ukm-7332
recordtype	eprints
spelling	ukm-73322016-12-14T06:43:46Z http://journalarticle.ukm.my/7332/ Ab initio calculation of vibrational frequencies in a glassy state of selenium Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, We used the density functional theory to calculate the vibrational frequencies of clusters of atoms. We obtained the bond distances and angles for which the energy of the Schršdinger equation is minimum. We found the bond distance between two Se atoms to be 232.1 pm when double zeta wave function was used. The frequency of oscillations was calculated to be 325.3 cm-1 but the intensity was zero because Se2 molecules were present in a very small number. When polarised double zeta wave function (DZP) was used, the bond length of Se2 was found to be 223.1 pm and the frequency is 367.4 cm-1. Similarly for other clusters of selenium, we calculated the frequencies and compared with the experimental data. The experimental Raman spectra give 250 cm-1 for a selenium glass. By comparing the experimental frequencies with those calculated we found that linear Se3 was present in the glass. This indicates the possibility of linear growth in the glass. Universiti Kebangsaan Malaysia 2010 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/7332/1/01_Md_Yeaminhossain.pdf Ahmad Nazrul Rosli, and Hasan Abu Kassim, and Keshav N. Shrivastava, (2010) Ab initio calculation of vibrational frequencies in a glassy state of selenium. Sains Malaysiana, 39 (2). pp. 281-283. ISSN 0126-6039 http://www.ukm.my/jsm/english_journals/vol39num2_2010/vol39num2_2010pg281-283.html
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Kebangasaan Malaysia
building	UKM Institutional Repository
collection	Online Access
language	English
description	We used the density functional theory to calculate the vibrational frequencies of clusters of atoms. We obtained the bond distances and angles for which the energy of the Schršdinger equation is minimum. We found the bond distance between two Se atoms to be 232.1 pm when double zeta wave function was used. The frequency of oscillations was calculated to be 325.3 cm-1 but the intensity was zero because Se2 molecules were present in a very small number. When polarised double zeta wave function (DZP) was used, the bond length of Se2 was found to be 223.1 pm and the frequency is 367.4 cm-1. Similarly for other clusters of selenium, we calculated the frequencies and compared with the experimental data. The experimental Raman spectra give 250 cm-1 for a selenium glass. By comparing the experimental frequencies with those calculated we found that linear Se3 was present in the glass. This indicates the possibility of linear growth in the glass.
format	Article
author	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
spellingShingle	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, Ab initio calculation of vibrational frequencies in a glassy state of selenium
author_facet	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
author_sort	Ahmad Nazrul Rosli,
title	Ab initio calculation of vibrational frequencies in a glassy state of selenium
title_short	Ab initio calculation of vibrational frequencies in a glassy state of selenium
title_full	Ab initio calculation of vibrational frequencies in a glassy state of selenium
title_fullStr	Ab initio calculation of vibrational frequencies in a glassy state of selenium
title_full_unstemmed	Ab initio calculation of vibrational frequencies in a glassy state of selenium
title_sort	ab initio calculation of vibrational frequencies in a glassy state of selenium
publisher	Universiti Kebangsaan Malaysia
publishDate	2010
url	http://journalarticle.ukm.my/7332/ http://journalarticle.ukm.my/7332/ http://journalarticle.ukm.my/7332/1/01_Md_Yeaminhossain.pdf
first_indexed	2023-09-18T19:49:23Z
last_indexed	2023-09-18T19:49:23Z
_version_	1777406117269209088

Ab initio calculation of vibrational frequencies in a glassy state of selenium

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