ABINITIO ROTATIONALLY RESOLVED INFRARED-SPECTRUM OF K2LI+

Ab initio variational rovibration calculations have been performed for the ground electronic state of K2Li+. A discrete potential energy surface was generated using the configuration interaction ansatz coupled with the frozen-core approximation, which was fitted using a power series expansion in which an exponential Dunham variable was employed. The force field was embedded in the Eckart-Watson Hamiltonian from which rovibrational wave functions and eigenenergies were calculated. A dipole moment surface was generated and used to calculate absolute line intensities and square dipole matrix elements for some of the most intense transitions within the P, Q, and R branches, between the vibrational ground state and the lowest-lying excited states.