ELECTRONIC STRUCTURE WITH A DIPOLE MOMENT CALCULATION OF THE LOW-LYING ELECTRONIC STATES OF THE KHe MOLECULE
S. Kontar, M. Korek
Beirut Arab University, Beirut, Lebanon
Mahmoud.korek@bau.edu.lb
Ключевые слова: ab initio calculation, KHe molecule, potential energy curves, spectroscopic constants, dipole moment
Страницы: 29-35
Аннотация
The KHe molecular system is extensively studied by multi-reference configuration interaction calculations. Potential energy curves are constructed for 20 lowest electronic states, and molecular parameters are extracted. A comparison of our results with previous works shows remarkable agreement. A further calculation of the dipole moment functions through a wide range of the internuclear separation is performed and their corresponding curves are presented. Charge transfer is detected from the change in the sign of these functions particularly for R < Re. Negative dipole moment values near Re are predicted for 3 excited states, (1)2Π, (3)2∑+ and (1)4Π, which are of a relatively short-range strong-binding nature. On the other hand, weakly binding long-range excited states predict positive values of the dipole moment near Re reflecting the K-He+ polarity.
DOI: 10.15372/JSC20170104 |
