ALKALI DIATOMICS: ASYMPTOTIC LONG RANGE BEHAVIOR OF ELECTRONIC MATRIX ELEMENTS BASED ON AB INITIO CALCULATIONS

BORMOTOVA, E.A.; STOLYAROV, A.

Авторы: BORMOTOVA EKATERINA A., STOLYAROV ANDREY
Сборник: 75th INTERNATIONAL SYMPOSIUM on Molecular Spectroscopy
Тезисы
Год издания: 2022
Издательство: University of Illinois Press.
Местоположение издательства: Urbana, United States
Первая страница: 55
Последняя страница: 55
Номер статьи: TB10
Аннотация: Ultracold molecules have been widely utilized in various fields of study from the search for new physics in the ultracoldregime to ultracold chemistry. Systems at such (< 1K) temperatures are usually made with laser cooling techniques, i.e.photoassociation and stimulated Raman adiabatic passage, which utilize closed optical schemes with rovibronic levels ofelectron-excited states serving as intermediate steps to create ultracold molecules from pre-cooled atoms. This processrequires full and detailed data for the ground and excited states in a wide range of internuclear distances, R. Sufficientlyaccurate data requires going beyond the adiabatic approximation, calculating non-adiabatic interaction matrix elements(IME), i.e. the spin-orbit (SO) and L-coupling (LC) IMEs, with special attention paid to correct long-range behavior.Here, the asymptotic behavior near the dissociation limit (DL) of IMEs is studied focusing on the transition-dipolemoment (TDM), SO and LC IMEs a. These were calculated for LiNa, LiK, LiRb, LiCs using spin-averaged wavefunctionscorresponding to Hund’s case (a) and effective core pseudopotentials. The electronic correlation is accounted for using a 2valence electron multi-reference configuration interaction calculation. Core-polarization potentials take the core–valenceeffect into account. Where possible, theoretical curves were compared to ones derived from experiment. The leadingasymptotic trends for the TDMs, and SO and LC IMEs, have been determined for three groups of state pairs: (a) dipoleallowed transitions between an excited state and one converging to the first DL; (b) forbidden transitions between two statesconverging to the same DL>1; (b) forbidden transitions between two states converging to different DL>1. Thus, for theTDMs type (a) pairs converge as R􀀀3 to the atomic dipole moment, while type (b,c) pairs converge to zero as R􀀀4. TheSO IMEs converge: as R􀀀7 to zero for (a); as R􀀀6 to the atomic SO splitting for (b); as R􀀀3 to zero for (c). Finally, theLC functions: approach infinity linearly for (a); converge as R􀀀6 to a constant for (b); converge as R􀀀3 to zero for (c).[a]Phys. Chem. Chem. Phys. 20, 1889–1896 (2018); Phys. Rev. A 99, 012507 (2019).; Phys. Chem. Chem. Phys. 23(9), 5187–5198 (2021).
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