期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3042233
关键词
charge exchange; charge transfer states; molecular electronic states; potential energy surfaces; triplet state
资金
- NSF
- Harvey Mudd College
- ONR
This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.
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