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>Electronic structure and bonding in the RhC molecule by allhyphen;electronabinitioHFndash;Cl calculations and mass spectrometric measurements
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Electronic structure and bonding in the RhC molecule by allhyphen;electronabinitioHFndash;Cl calculations and mass spectrometric measurements
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机译：Electronic structure and bonding in the RhC molecule by allhyphen;electronabinitioHFndash;Cl calculations and mass spectrometric measurements
In the present study we present allhyphen;electronabinitioHartreendash;Fock (HF) and configuration interaction (CI) calculations of the2Sgr;+ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4dorbitals of Rh with the 2sand 2porbitals of C. The bond is a triple bond composed of two pgr; bonds and one sgr; bond. The 5selectron of Rh hardly participates in the bond formation. It is located in a singly occupied, nonbonding orbital. The chemical bond in RhC is polar with a charge transfer from Rh to C giving rise to a dipole moment of 2.82 D at the experimental equilibrium distance. Mass spectrometric equilibrium measurements over the temperature range 1970ndash;2806 K have resulted in the selected dissociationDdeg;0= 576.0plusmn;3.8 kJthinsp;molminus;1for RhC(g).
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