Molecular electronic structure of nanodiatomic metal oxide

Mahmoud Korek; Hana Abdel Nabi; Nayla El-Kork

doi:10.1109/MWSCAS.2013.6674653

Molecular electronic structure of nanodiatomic metal oxide

Mahmoud Korek
, Hana Abdel Nabi
, Nayla El-Kork

Physics

Beirut Arab University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The potential energies curves have been calculated for the 17 lowest quartet electronic states in the ^2s+1Λ^± representation of the molecule VO via CASSCF. Multireference CI calculations were performed. The harmonic frequency ω_e, the internuclear distance r_e and the electronic energy with respect to the ground state T_e have been calculated for 16 electronic states. 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 language	British English
Title of host publication	2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013
Pages	333-337
Number of pages	5
DOIs	https://doi.org/10.1109/MWSCAS.2013.6674653
State	Published - 2013
Event	2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013 - Columbus, OH, United States Duration: 4 Aug 2013 → 7 Aug 2013

Publication series

Name	Midwest Symposium on Circuits and Systems
ISSN (Print)	1548-3746

Conference

Conference	2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013
Country/Territory	United States
City	Columbus, OH
Period	4/08/13 → 7/08/13

Access to Document

10.1109/MWSCAS.2013.6674653

Cite this

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title = "Molecular electronic structure of nanodiatomic metal oxide",

abstract = "The potential energies curves have been calculated for the 17 lowest quartet electronic states in the 2s+1Λ± representation of the molecule VO 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 for 16 electronic states. 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.",

author = "Mahmoud Korek and \{Abdel Nabi\}, Hana and Nayla El-Kork",

year = "2013",

doi = "10.1109/MWSCAS.2013.6674653",

language = "British English",

isbn = "9781479900664",

series = "Midwest Symposium on Circuits and Systems",

pages = "333--337",

booktitle = "2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013",

note = "2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013 ; Conference date: 04-08-2013 Through 07-08-2013",

}

Korek, M, Abdel Nabi, H & El-Kork, N 2013, Molecular electronic structure of nanodiatomic metal oxide. in 2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013., 6674653, Midwest Symposium on Circuits and Systems, pp. 333-337, 2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013, Columbus, OH, United States, 4/08/13. https://doi.org/10.1109/MWSCAS.2013.6674653

Molecular electronic structure of nanodiatomic metal oxide. / Korek, Mahmoud; Abdel Nabi, Hana; El-Kork, Nayla.
2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013. 2013. p. 333-337 6674653 (Midwest Symposium on Circuits and Systems).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Molecular electronic structure of nanodiatomic metal oxide

AU - Korek, Mahmoud

AU - Abdel Nabi, Hana

AU - El-Kork, Nayla

PY - 2013

Y1 - 2013

N2 - The potential energies curves have been calculated for the 17 lowest quartet electronic states in the 2s+1Λ± representation of the molecule VO 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 for 16 electronic states. 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.

AB - The potential energies curves have been calculated for the 17 lowest quartet electronic states in the 2s+1Λ± representation of the molecule VO 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 for 16 electronic states. 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.

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U2 - 10.1109/MWSCAS.2013.6674653

DO - 10.1109/MWSCAS.2013.6674653

M3 - Conference contribution

AN - SCOPUS:84893183558

SN - 9781479900664

T3 - Midwest Symposium on Circuits and Systems

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BT - 2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013

T2 - 2013 IEEE 56th International Midwest Symposium on Circuits and Systems, MWSCAS 2013

Y2 - 4 August 2013 through 7 August 2013

ER -

Molecular electronic structure of nanodiatomic metal oxide

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