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利用INDO自治场半经验量子化学计算方法和Edmiston－Ruedenberg定域化方法，分别计算了不同Cr—Cr健长的气相、固相Cr2（O2CCH3）4分子和沿Cr－Cr方向有H2O配体的[Cr2（CO3）4（H2O）2](4-)离子的化学键性质，结果表明：Cr2（O2CCH3）4在气相中存在d四重键，而在固相中则不存在，揭示了四重键与键长之间的联系．直接给出Cr－Crd四重键的量子化学图象，并阐明气相分子结构中在Cr－Cr键轴方向上存在着空的产轨道，从而使之表现出易于与配体相作用形成复合物的性质．
Based on the semi-empirical quantum chemical calculation method of INDO and the Edmiston-Ruedenberg localization method, the gas-phase, solid-phase Cr2 (O2CCH3) 4 molecules with different Cr-Cr growth and H2O ligands along the Cr- The chemical bond properties of [Cr2 (CO3) 4 (H2O) 2] (4-) ions show that Cr2 (O2CCH3) 4 exists in the gas phase in the d- The key and key length of the link between. The quantum chemical image of the Cr-Crd quadruple bond is given directly, and shows that there is a vacant orbit in the molecular structure of the gas phase in the Cr-Cr bond axis, thereby making it easier to form a complex with the ligand The nature of