Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Sally Al Shawa; Nayla El-Kork; Ghassan Younes; Mahmoud Korek

doi:10.1515/ntrev-2015-0006

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Sally Al Shawa, Nayla El-Kork, Ghassan Younes, Mahmoud Korek

Physics

Beirut Arab University

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation ^2s+1Λ^(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance R_e, the harmonic frequency ω_e, the static dipole moment μ, the rotational constants B_e, and the electronic transition energy with respect to the ground state T_e have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.

Original language	British English
Pages (from-to)	363-368
Number of pages	6
Journal	Nanotechnology Reviews
Volume	5
Issue number	3
DOIs	https://doi.org/10.1515/ntrev-2015-0006
State	Published - 1 Jun 2016

Keywords

Ab initio calculation
dipole moments
electronic structure
potential energy curves
spectroscopic constants

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title = "Theoretical study with dipole moment calculation of new electronic states of the molecule BF",

abstract = "The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance Re, the harmonic frequency ωe, the static dipole moment μ, the rotational constants Be, and the electronic transition energy with respect to the ground state Te have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.",

keywords = "Ab initio calculation, dipole moments, electronic structure, potential energy curves, spectroscopic constants",

author = "{Al Shawa}, Sally and Nayla El-Kork and Ghassan Younes and Mahmoud Korek",

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doi = "10.1515/ntrev-2015-0006",

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T1 - Theoretical study with dipole moment calculation of new electronic states of the molecule BF

AU - Al Shawa, Sally

AU - El-Kork, Nayla

AU - Younes, Ghassan

AU - Korek, Mahmoud

PY - 2016/6/1

Y1 - 2016/6/1

N2 - The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance Re, the harmonic frequency ωe, the static dipole moment μ, the rotational constants Be, and the electronic transition energy with respect to the ground state Te have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.

AB - The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance Re, the harmonic frequency ωe, the static dipole moment μ, the rotational constants Be, and the electronic transition energy with respect to the ground state Te have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.

KW - Ab initio calculation

KW - dipole moments

KW - electronic structure

KW - potential energy curves

KW - spectroscopic constants

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VL - 5

SP - 363

EP - 368

JO - Nanotechnology Reviews

JF - Nanotechnology Reviews

IS - 3

ER -

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

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Keywords

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