Twofold diabatization of the KRb (1~2)1Π complex in the framework of ab initio and deperturbation approaches

摘要: We performed a diabatization of the mutually perturbed $1^{1}\mathrm{\ensuremath{\Pi}}$ and $2^{1}\mathrm{\ensuremath{\Pi}}$ states KRb based on both electronic structure calculation direct coupled-channel deperturbation analysis experimental energies. The potential energy curves (PECs) diabatic their scalar coupling were constructed from ab initio adiabatic PECs by analytically integrating radial $\ensuremath{\langle}{\ensuremath{\psi}}_{1}^{ad}|\ensuremath{\partial}/\ensuremath{\partial}R|{\ensuremath{\psi}}_{2}^{ad}\ensuremath{\rangle}$ matrix element obtained finite-difference method. potentials function refined least squares fitting rovibronic term values $1{\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\sim}2{\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}$ complex. empirical combined with as well diabatized spin-orbit transition dipole elements are crucial to discovering efficient photoassociation pathways for production ultracold ground-state molecules.