THEORETICAL INVESTIGATION OF THE ELECTRONIC STRUCTURE AND SPECTRA OF ALKALINE-EARTH RARE-GAS COMPLEXES BeHe MOLECULE
Keywords:
pseudopotential, SCF calculation, BeHe neutral molecules, transition and permanent dipole moment.DOI:
https://doi.org/10.17654/0974324322017Abstract
We present a study of an Ab initio quantum chemistry of alkaline earth rare gas system (BeHe) molecule. Our study is based on the use of pseudopotential techniques and core polarization potentials. Our system is handled with two active valence electrons taking interest of the zero pseudopotential approach for He. We determine the potential energy curves of 24 states of ${ }^{1,3} \Sigma^{+}$, ${ }^{1,3} \Pi$ and ${ }^{1,3} \Delta$ symmetries, and their spectroscopic parameters $\left(R_e, D_e, \omega_e, \omega_e \chi_e, T_e\right.$ and $\left.B_e\right)$, and obtain a good agreement with available works. However, many excited states for BeHe are treated for the first time. The transition and permanent dipole moments curves are determined for the $1,{ }^3 \Sigma^{+}$ states of the BeHe in a large range of R.
Received: February 2, 2022
Accepted: April 11, 2022
References
M. Hliwa, J. C. Barthelat and J. P. Malrieu, J. Phys. B I8 (1985), 2433.
W. C. Stwalley, J. Chem. Phys. 54 (1971), 4517.
H. A. Hyman, J. Chem. Phys. 61 (1974), 4063.
C. Böttcher, K. K. Docken and A. Dalgarno, J. Phys. B 8 (1975), 1756.
A. R. Malvern, J. Phys. B 11 (1978), 831.
P. Schwerdtfeger, H. Stall and H. Preuss, J. Phys. B 15 (1982), 1061.
E. Czuchaj, H. Stall and H. Preuss, J. Phys. B 20 (1987), 1487.
G. Chalasinski and J. Simons, Chem. Phys. Lett. 148 (1988), 289.
D. J. Funk, W. H. Breckenridge, J. Simons, G. Chalasinki, J. Chem. Phys. 91 (1989), 1114.
R. A. Chiles and C. E. Dykstra, Chem. Phys. Lett. 85 (1982), 447.
F. Stienkemeier, F. Meier, K. Stark and H. O. Lutz, Faraday Disc. 108 (1997), 212.
E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuss, Chem. Phys. Lett. 182 (1991), 191.
E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuss, Chem. Phys. 196 (1995), 37.
J. Brust and C. H. Greene, Phys. Rev. A 56 (1997), 2005.
J. Reho, U. Merker, M. R. Radcliff, K. K. Lehmann and G. Scoles, J. Chem. Phys. 112 (2000), 8409.
A. W. K. Leung and W. H. Breckenridge, J. Chem. Phys. 111 (1999), 9197.
U. Kleinekathöfer, Chem. Phys. Lett. 324 (2000), 403.
C. C. Lovallo and M. Klobukowski, Chem. Phys. Lett. 373 (2003), 439.
A. Kowalski, D. J. Funk and W. H. Breckenridge, Chem. Phys. Lett. 132 (1986), 263.
J. P. Toennies and A. F. Vilesov, Annu. Rev. Phys. Chem. 49 (1998), 1.
J. Reho, U. Merker, M. R. Radcliff, K. K. Lehmann and G. Scoles, J. Chem. Phys. 112 (2000), 8409.
F. Stienkemeier, F. Meier and H. O. Lutz, J. Chem. Phys. 107 (1997), 10816.
F. Stienkemeier, F. Meier and H. O. Lutz, Eur. Phys. J. D 9 (1999), 313.
Kh. Lotfy and A. A. El-Bary, Silicon 13 (2021), 4653.
Kh. Lotfy and A. A. El-Bary, Waves in Random and Complex Media (2020), 1.
Hamdy M. Youssef and Alaa A. El-Bary, Results in Physics19 (2020), 103396.
Ph. Durand and J. C. Barthelat, Theor. Chem. Acta. 38 (1975), 283.
N. Mabrouk and H. Berriche, J. Phys. B: At. Mol. Opt. Phys. 41 (2008), 155101.
N. Mabrouk, H. Berriche, H. Ben Ouada and F. X. Gadea, J. Phys. Chem. A 114 (2010), 6657.
N. Mabrouk, W. Zrafi and H. Berriche, Mole. Phys. 118 (2020), 1.
N. Mabrouk and H. Berriche, Russ. J. of Phys. Chem. A 91 (2018), 1474.
M. Bejaoui, J. Dhiflaoui, N. Mabrouk, R. El Ouelhazi and H. Berriche, The Journal of Physical Chemistry A 120(5) (2016), 747.
N. Mabrouk and H. Berriche, The J. of Phys. Chem. A. 118 (2014), 8828.
W. Muller, J. Flesh and W. Meyer, J. Chem. Phys. 80 (1984), 3297.
F. Mohamed, C. Ghanmi and H. Berriche, The European Physical Journal D 67(11) (2013), 245.
A. B. Pacheco, Thesis, University of Florida, 2006.
K. Balasubramanian, M. Z. Liao and S. H. Lin, Chem. Phys. Lett. 142 (1987), 349.
C. E. Moore, Atomic Energy Levels, Nalt. Bur. Stand. Circ. No. 467, U.S GPO, Washington, DC, 1971.
J. Dhiflaoui, M. Bejaoui, M. Farjallah and H. Berriche, Mole Phys. 116 (2018), 1347.
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