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Potential energy curve of the ground state of the titanium dimer

Yoshi-ichi Suzuki,Takeshi Noro,Fukashi Sasaki,Hiroshi Tatewaki

Journal of Molecular Structure: THEOCHEM（1999）

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Abstract
A global potential energy curve has been obtained for the ground state of the Ti dimer with state averaged complete-active-space self-consistent-field (CASSCF) and multi-reference (MR) configuration interaction (CI) calculations. The calculated potential curves have a large barrier at intermediate internuclear distances (R). The dissociation energy of the ground state was estimated and is in agreement with an experimental estimate.
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Key words
Metal dimer,Global potential energy curve,State averaged CASSCF/MRCI,Dissociation energy
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