Electron correlation and the nature of the sextuple bond in the dimolybdenum molecule
摘要：
The potential energy curve for the 1Σ g + state of Mo 2 has been generated by a variety of configuration interaction treatments. The inadequacy of the single determinantal, and double-excitation CI treatments is demonstrated, inclusion of higher-order excitations is essential to give bonding with respect to 2Mo ( 7S). The calculations suggest that the bond order of six is significantly reduced upon inclusion of correlation.
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DOI：
10.1016/0009-2614(80)80469-6
被引量：
年份：
1980
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