화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.11, 4551-4561, 1995
Interaction of the Fe+ Cation with Heavy Noble-Gas Atoms
The diatomic iron-noble gas complexes FeAr+, FeKr+, FeXe+, and FeRn+ have been theoretically investigated by means of quantum-chemical calculations including an extensive treatment of electron correlation. Potential energy curves and spectroscopic constants for the lowest (4) Delta and (6) Delta states are derived from an open-shell coupled-cluster approach and the relative energies of all seven low-lying electronic states are evaluated by the multireference configuration interaction method. While in FeAr+ the lowest quartet and sextet states are found to be energetically almost degenerate, the heavier Fe+-noble gas molecules are predicted to exhibit (4) Phi ground states. From a qualitative point of view bonding in these species is shown to be electrostatic in origin with intrinsically higher interaction energies for the quartet as compared to the sextet states. For calibration purposes, also an accurate calculation of the F-4(4s(0)3d(7))-D-6(4s(1)3d(6)) energy difference in the atomic Fe+ cation is provided.