Analysis of bonding patterns in the valence isoelectronic series O _3, S_3, SO_2, and OS_2 in terms of oriented quasi-atomic molecular orbitals

Glezakou V.-A.; Elbert S.T.; Xantheas S.S.; Ruedenberg K.

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Analysis of bonding patterns in the valence isoelectronic series O _3, S_3, SO_2, and OS_2 in terms of oriented quasi-atomic molecular orbitals

机译：价准电子原子轨道上的等价电子O _3，S_3，SO_2和OS_2的键合模式分析

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A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O_3, S_3, SO_2, and OS_2 is reported. It is based on examining the bond order matrix elements between the oriented localized molecular orbitals (OLMOs) that are localized on the three individual atoms: left (L), center (C), and right (R). The analysis indicates that there is a (L-C) and (C-R) π-bonding interaction and a (L-R) π-antibonding interaction. It supports the earlier proposed "partial biradical" interpretation of these systems, which had recently been challenged. The degree of biradical character is shown to increase from SO_2 to S_3 to O_3 to OS_2.

机译：报告了对三原子分子O_3，S_3，SO_2和OS_2的化合价电子序列中化学键合模式的新颖分析。它基于检查定向在三个单独原子上的定向局部分子轨道（OLMO）之间的键序矩阵元素：左（L），中心（C）和右（R）。分析表明存在（L-C）和（C-R）π键相互作用和（L-R）π-反键相互作用。它支持较早提出的对这些系统的“部分双基”解释，该解释最近受到了挑战。双自由基特征的程度显示为从SO_2增加到S_3，从O_3增加到OS_2。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第33期|共9页
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Glezakou V.-A.; Elbert S.T.; Xantheas S.S.; Ruedenberg K.;
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Analysis of bonding patterns in the valence isoelectronic series O _3, S_3, SO_2, and OS_2 in terms of oriented quasi-atomic molecular orbitals

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