A resonance theory consistent with Mulliken-population concept
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An analysis of the molecular orbital wave function from the viewpoint of resonance theory is proposed. This is an extension of our previous method to treat the conjugated-electron system. It enables us to calculate the weights of resonance structures being consistent with the Mulliken population as well as bond order analysis. The method has been applied to LiH, H2O, butadiene, and the SN2 reaction.
収録刊行物
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- Chemical Physics Letters
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Chemical Physics Letters 505 (4-6), 148-153, 2011-03
Elsevier B.V.
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詳細情報 詳細情報について
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- CRID
- 1050282810711450624
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- NII書誌ID
- AA11523800
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- ISSN
- 00092614
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- HANDLE
- 2433/158036
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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- IRDB