Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments

Dunia Houalla; Wael Chmaisani; Nayla El-Kork; Mahmoud Korek

doi:10.1016/j.comptc.2017.03.009

Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments

Dunia Houalla
, Wael Chmaisani
, Nayla El-Kork
, Mahmoud Korek

Physics

Beirut Arab University

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

15 Scopus citations

Abstract

The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants T_e, ω_e, ω_ex_e, B_e, R_e, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants E_v, B_v, D_v and the abscissas of the turning points R_min, and R_max, have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.

Original language	British English
Pages (from-to)	103-110
Number of pages	8
Journal	Computational and Theoretical Chemistry
Volume	1108
DOIs	https://doi.org/10.1016/j.comptc.2017.03.009
State	Published - 15 May 2017

Keywords

Ab initio calculation
Dipole moments
Electronic structure
Franck-Condon factor
Ionicity
Potential energy curves
Ro-vibrational calculation
Spectroscopic constants

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10.1016/j.comptc.2017.03.009

Cite this

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title = "Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments",

abstract = "The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants Te, ωe, ωexe, Be, Re, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin, and Rmax, have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.",

keywords = "Ab initio calculation, Dipole moments, Electronic structure, Franck-Condon factor, Ionicity, Potential energy curves, Ro-vibrational calculation, Spectroscopic constants",

author = "Dunia Houalla and Wael Chmaisani and Nayla El-Kork and Mahmoud Korek",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

month = may,

day = "15",

doi = "10.1016/j.comptc.2017.03.009",

language = "British English",

volume = "1108",

pages = "103--110",

journal = "Computational and Theoretical Chemistry",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments

AU - Houalla, Dunia

AU - Chmaisani, Wael

AU - El-Kork, Nayla

AU - Korek, Mahmoud

PY - 2017/5/15

Y1 - 2017/5/15

N2 - The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants Te, ωe, ωexe, Be, Re, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin, and Rmax, have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.

AB - The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants Te, ωe, ωexe, Be, Re, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin, and Rmax, have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.

KW - Ab initio calculation

KW - Dipole moments

KW - Electronic structure

KW - Franck-Condon factor

KW - Ionicity

KW - Potential energy curves

KW - Ro-vibrational calculation

KW - Spectroscopic constants

UR - https://www.scopus.com/pages/publications/85016310016

U2 - 10.1016/j.comptc.2017.03.009

DO - 10.1016/j.comptc.2017.03.009

M3 - Article

AN - SCOPUS:85016310016

SN - 2210-271X

VL - 1108

SP - 103

EP - 110

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments

Abstract

Keywords

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