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2)1–2 vs Be(CO)1–2]]>

机译:<![cdata [铍的多功能性格:be(o 2 1-2 vs(co) 1-2 ]] >

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To reveal the diverse chemistry of beryllium, we employ multireference methodologies to study the ground and several excited electronic states of the titled beryllium oxides and carbonyls. The two types of complexes serve as model systems to describe the various ways that beryllium can form chemical bonds. Be(O2), its isomer OBeO, and Be(O2)2 are ionic compounds where beryllium is best represented in its Be(II) oxidation state. On the other hand, CO induces the excitation of one or two 2s electrons of beryllium to its 2p shell. In this manner, the beryllium core (Be2+) is exposed and enables the formation of dative bonds from the lone pair of carbonyls to Be. For all of the considered electronic states, we provide accurate optimal geometries and excitation energies.]]>
机译:<![CDATA [为了揭示铍的不同化学,我们采用多参考方法学标题铍氧化物和羰基的地面和一些电子激发态。这两种类型的复合物作为模型系统来描述各种方式铍可以形成化学键。是(O <子> 2 ),其异构体OBeO和Be(O <子> 2 )<子> 2 是其中铍最好在其被表示的离子性化合物( II)氧化态。在另一方面,CO诱导的铍的一种或两种2s电子到其2P壳激发。以这种方式,铍芯(成为 2 + )被暴露,并且使得能够配价键从孤对羰基化合物的形成与生。对于所有的考虑电子态的,我们提供准确的最佳几何结构和激发能量。]]>

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