Linear Response Function of Bond-Order

Linear Response Function of Bond-Order

We present the linear response function of bond-orders (LRF-BO) based on a real space integration scheme for molecular systems. As in the case of the LRF of density, the LRF-BO is defined as the response of the bond order of the molecule for the virtual perturbation. Our calculations show that the L...

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Bibliographic Details
Main Authors:	Nayuta Suzuki, Yuki Mitsuta, Mitsutaka Okumura, Shusuke Yamanaka
Format:	Article
Language:	English
Published:	MDPI AG 2016-10-01
Series:	International Journal of Molecular Sciences
Subjects:	linear response function bond order acid dissociation reaction
Online Access:	http://www.mdpi.com/1422-0067/17/11/1779

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