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We performed a diabatization of the mutually perturbed $1^1\Pi$ and $2^1\Pi$states of KRb based on both electronic structure calculation and directcoupled-channel deperturbation analysis of experimental energies. The potentialenergy curves (PECs) of the diabatic states and their scalar coupling wereconstructed from the \textit{ab initio} adiabatic PECs by analyticallyintegrating the radial $\langle \psi_1^{ad}|\partial /\partialR|\psi_2^{ad}\rangle$ matrix element obtained by a finite-difference method.The diabatic potentials and electronic coupling function were refined by theleast squares fitting of the rovibronic termvalues of the $1^1\Pi\sim 2^1\Pi$complex. The empirical PECs combined with the coupling function as well as thediabatized spin-orbit coupling and transition dipole matrix elements are usefulfor further deperturbation treatment of both singlet and triplet statesmanifold.

The twofold diabatization of the KRb $(1\sim 2)^1\Pi$ complex in the framework of \emph{ab initio} and deperturbation approaches