Abstract
An improved understanding of the structural and energetic aspects of transition metal-carbon bonds is essential to progress in surface chemistry, catalysis, and organometallic chemistry. As a possible route to this goal, ab initio electronic structure theory has been applied to two very simple systems, Mn-C2H2 and Mn-C2H4. Single configuration self-consistent-field theory was used in conjunction with a better than double zeta basis set of contracted gaussian functions. For the manganese-acetylene system, potential energy curves were predicted for electronic states arising from Mn+(4s3d5) and Mn(4s23d5, 4s4p3d5, and 4s3d6) interacting with the 1Σ g + ground state of C2H2. For the first three dissociation limits, the present results are consistent with those based on the earlier studied Be-C2H2 model system. The latter model assumes that metal 3d orbitals play a relatively passive role in the bonding. The 4s3d6 dissociation limit has no counterpart for the Be-C2H2 system, and the predicted potential energy ...
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