TY - JOUR
T1 - Electronic Structures and Transition Properties of BeSe and BeTe Molecules
AU - Zeid, Israa
AU - El-Kork, Nayla
AU - Farjallah, Mohamed
AU - Ladjimi, Hela
AU - Berriche, Hamid
AU - Korek, Mahmoud
N1 - Funding Information:
This publication is based upon work supported by the Khalifa University of Science and Technology under award no. CIRA-2019-054. The authors would like to acknowledge the use of Khalifa University high-power computers to complete their work.
Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.
PY - 2021/11/16
Y1 - 2021/11/16
N2 - The electronic structure of BeSe and BeTe molecules has been investigated using the ab initio CASSCF/(MRCI + Q) method at the spin-free and spin-orbit level. The potential energy curves, the permanent dipole moment, the spectroscopic constants Te, Re, ωe, and Be, and the dissociation energy De are determined in addition to the vertical transition energy Tv. The molecules' percentages of ionic character are deduced, and the trends of the spectroscopic constants of the two molecules are compared and justified. A ro-vibrational study is performed using the canonical function approach to calculate the constants Ev, Bv, and Dv and the turning points Rmin and Rmax. All the ground-state vibrational levels have also been investigated. The radiative lifetimes of vibrational transitions among the electronic ground states are also discussed. The results for BeSe have been compared with the previously published data while those for BeTe molecules are presented here for the first time.
AB - The electronic structure of BeSe and BeTe molecules has been investigated using the ab initio CASSCF/(MRCI + Q) method at the spin-free and spin-orbit level. The potential energy curves, the permanent dipole moment, the spectroscopic constants Te, Re, ωe, and Be, and the dissociation energy De are determined in addition to the vertical transition energy Tv. The molecules' percentages of ionic character are deduced, and the trends of the spectroscopic constants of the two molecules are compared and justified. A ro-vibrational study is performed using the canonical function approach to calculate the constants Ev, Bv, and Dv and the turning points Rmin and Rmax. All the ground-state vibrational levels have also been investigated. The radiative lifetimes of vibrational transitions among the electronic ground states are also discussed. The results for BeSe have been compared with the previously published data while those for BeTe molecules are presented here for the first time.
UR - https://www.scopus.com/pages/publications/85119444366
U2 - 10.1021/acsomega.1c03170
DO - 10.1021/acsomega.1c03170
M3 - Article
AN - SCOPUS:85119444366
SN - 2470-1343
VL - 6
SP - 30335
EP - 30343
JO - ACS Omega
JF - ACS Omega
IS - 45
ER -