期刊
CHEMICAL PHYSICS LETTERS
卷 498, 期 1-3, 页码 192-197出版社
ELSEVIER
DOI: 10.1016/j.cplett.2010.08.031
关键词
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资金
- FWO
- Vrije Universiteit Brussel
This letter is concerned with the calculation and interpretation of the atom-condensed linear response kernel as defined within conceptual density functional theory. An easily applicable and accurate methodology following from second order perturbation theory is used to analyse a series of cyclohexane and benzene derivatives. We show that the variation of the condensed linear response matrix elements with internuclear distance provides a means to differentiate between inductive, resonance and hyperconjugation effects and conclude that this quantity measures the extent of electron delocalisation. (C) 2010 Elsevier B. V. All rights reserved.
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