Schedule Mar 15, 2013
Quantum Monte Carlo Study of Dipole Moments of LiSr and KRb Molecules
Peter Reynolds (ARO)

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.

Author entry (protected)