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

• 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/7332/1/01_Md_Yeaminhossain.pdf; http://journalarticle.ukm.my/7332/; http://www.ukm.my/jsm/english_journals/vol39num2_2010/vol39num2_2010pg281-283.html

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...