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A transferable ab-initio based force field for aqueous ions
transferable ab-initio force field aqueous ions Chemical Physics
2012/4/20
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Fun...
SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions
diatomic molecule potential curves HCl+, HBr+ SAC-CI method
2012/2/29
The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obta...