Calculations of the Relative Energies of the 2

Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4

C₂Li₆ STRUCTURAL ISOMERS

Three C2Li6 isomers characterized by triple (III), double (VII), and single (VI) CC bonds are revealed by minimal basis set ab initio calculations to be favorable minima on the singlet potential energy surface

Molecular grand-canonical ensemble density functional theory and exploration of chemical space

We present a rigorous description of chemical space within a molecular grand-canonical ensemble multi-component density functional theory framework. A total energy density functional for chemical compounds in contact with an electron and a proton bath is introduced using Lagrange multipliers which correspond to the energetic response to changes of the elementary particle densities. From a generalized Gibbs-Duhem equation analog, reactivity indices such as the nuclear hardness and a molecular Fukui function, which couples the grand-canonical electronic and nuclear degrees of freedom, are obtained. Maxwell relations between composition particles, ionic displacements, and the external potential are discussed. Numerical results for the molecular Fukui function are presented as well as finite temperature estimates for the oxidation of ammonia