We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.
- Authors
Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A
- Abstract
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.
- Publication
The Journal of chemical physics, 2008, Vol 129, Issue 24, p244101
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.3042233