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Natural Bond Orbital Analysis of Charge Transfer in Al sub 4 /hor ellipsis/CO and Al sub 4 /hor ellipsis/NH sub 3.

机译：al sub 4 / hor省略号/ CO和al sub 4 / hor省略号/ NH sub 3中电荷转移的自然键轨道分析。

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In this paper, we use the natural bond orbital (NBO) method to analyze the bonding in Al sub 4...CO and Al sub 4...NH sub 3 . The NBO method has been used to study the bonding in intermolecular complexes as well as in a number of molecular species. It leads to an alterative definition of charge transfer (CT) energy, based on a different treatment of intermolecular overlap between filled and unfilled orbitals than in the frequently used Morokuma scheme. (ERA citation 14:020927)

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作者
Reed, A. E.; Curtiss, L. A.; Weinhold, F.;
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年度 1987
页码 1-17
总页数 17
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Aluminium Complexes; Ammonia; Carbon Monoxide; Chemical Bonds; Atomic Models; Electronic Structure; Ligands; Structural Models; Charge transfer; ERDA/640302; ERDA/360602;

机译：铝配合物;氨;一氧化碳;化学键;原子模型;电子结构;配体;结构模型;电荷转移; ERDa / 640302; ERDa / 360602;

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Natural Bond Orbital Analysis of Charge Transfer in Al sub 4 /hor ellipsis/CO and Al sub 4 /hor ellipsis/NH sub 3.

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