Twofold diabatization of the KRb (1~2)1Π complex in the framework of ab initio and deperturbation approachesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 27 ноября 2016 г.
Аннотация:We performed a diabatization of the mutually perturbed 1Π1 and 2Π1 states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy curves (PECs) of the diabatic states and their scalar coupling were constructed from the ab initio adiabatic PECs by analytically integrating the radial ⟨ψad1∣∣∂/∂R∣∣ψad2⟩ matrix element obtained by a finite-difference method. The diabatic potentials and electronic coupling function were refined by the least squares fitting of the rovibronic term values of the 11Π∼21Π complex. The empirical PECs combined with the coupling function as well as the diabatized spin-orbit coupling and transition dipole matrix elements are crucial to discovering efficient photoassociation pathways for production of ultracold ground-state KRb molecules.