A corpuscular picture of electrons in chemical bond.
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Abstract
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with "floating and breathing" degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.
Journal
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- The Journal of chemical physics
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The Journal of chemical physics 144 (12), 2016-03-25
AIP Publishing
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Details 詳細情報について
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- CRID
- 1050001335829959808
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- NII Article ID
- 120005741179
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- NII Book ID
- AA00694991
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- ISSN
- 00219606
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- HANDLE
- 2433/210098
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- CiNii Articles