Full Configuration Interaction Molecular Dynamics of Na 2 and Na 3 Zhihua Liu ?
نویسندگان
چکیده
We extend our ab initio molecular dynamics methods to more exact wave functions, including complete active space multiconfiguration self-consistent-field (CASSCF) and full configuration interaction (full CI) wave functions. These extensions are critical for describing properly the dynamics of bond formation/ dissociation and isomerization, as we illustrate here by examining the bond dissociatiordformation of Naz and the isomerization (“pseudorotation”) of Na3 with full CI dynamics. Equivalencing of all three atoms of Na3 is found to proceedfirst via facile inversions through linear structures, which occur more often than conventional pseudorotation (via obtuse to acute to obtuse isosceles triangles).
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