Shi Guo, Michal Bajdich, Lubos Mitas, and Peter J. Reynolds
Department of Physics, North Carolina State University, Raleigh, NC 27695
We calculate highly accurate Born-Oppenheimer total energies and electric dipole moments as a function of inter-nuclear separation for LiSr and KRb. We use fully-correlated, high-accuracy quantum Monte Carlo methods for evaluating these molecular properties in a many-body framework. Small-core effective potentials are combined with multi-reference Slater-Jastrow trial wave functions to provide accurate nodes for the fixed-node diffusion Monte Carlo method. For reference and comparison, we calculate the same properties using Hartree-Fock and restricted Configuration Interaction methods, and carefully assess the impact of the recovered many-body correlations on the calculated quantities. For LiSr we find a highly nonlinear dipole moment curve, which may make this molecule's dipole moment tunable through vibrational state control.
To be published in a special issue of Molecular Physics on "Manipulation of Molecules with Electromagnetic Fields," celebrating Bretislav Friedrich's 60th birthday.
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