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
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institution Universiti Kebangasaan Malaysia
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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
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