Electronic structure calculation of the nanodiatomic molecule ScO

Juliana Srour, Nayla El-Kork, Mahmoud Korek

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The potential energies curves have been calculated for the lowest electronic states of the molecule ScO via CASSCF. Multireference CI calculations were performed. The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. Ten electronic states have been studied here for the first time. The comparison of the investigated values with the theoretical and experimental results available in the literature shows a very good agreement.

Original languageBritish English
Title of host publicationProceedings of the IEEE Conference on Nanotechnology
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages357-361
Number of pages5
ISBN (Electronic)9781479956227
DOIs
StatePublished - 26 Nov 2014
Event2014 14th IEEE International Conference on Nanotechnology, IEEE-NANO 2014 - Toronto, Canada
Duration: 18 Aug 201421 Aug 2014

Publication series

NameProceedings of the IEEE Conference on Nanotechnology
ISSN (Electronic)1944-9399

Conference

Conference2014 14th IEEE International Conference on Nanotechnology, IEEE-NANO 2014
Country/TerritoryCanada
CityToronto
Period18/08/1421/08/14

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