Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.


The singlet ground ((approximate)X(1)Sigma1+) and excited (1Sigma-,1Delta) states of HCP and HPC have been systematically investigated using ab initio molecular electronic structure theory. For the ground state, geometries of the two linear stationary points have been optimized and physical properties have been predicted utilizing restricted self-consistent… (More)


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